REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xxx_1_A DATA FIRST_RESID 432 DATA SEQUENCE SLIVTTILEE PYVLFKKSDK PLYGNDRFEG YCIDLLRELS TILGFTYEIR DATA SEQUENCE LVEDGKYGAQ DDVNGQWNGM VRELIDHKAD LAVAPLAITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKXXXXXXX XXXGXXXXXX XXXXTXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPIDSA DDLAKQTKIE DATA SEQUENCE YGAVEDGATM TFFKKSKIST YDKMWAFMSS RRQSVLVKSN EEGIQRVLTS DATA SEQUENCE DYAFLMESTT IEFVTQRNCN LTQIGGLIDS KGYGVGTPMG SPYRKKITIA DATA SEQUENCE ILQLQEEGKL HMMKEKWW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 432 S HA 0.000 nan 4.470 nan 0.000 0.327 432 S C 0.000 174.629 174.600 0.048 0.000 1.055 432 S CA 0.000 58.252 58.200 0.087 0.000 1.107 432 S CB 0.000 63.235 63.200 0.058 0.000 0.593 433 L N 4.621 125.871 121.223 0.045 0.000 2.350 433 L HA 0.523 4.854 4.340 -0.015 0.000 0.275 433 L C 0.045 176.898 176.870 -0.028 0.000 1.099 433 L CA -0.932 53.845 54.840 -0.104 0.000 0.808 433 L CB 0.696 42.509 42.059 -0.410 0.000 1.149 433 L HN 0.568 nan 8.230 nan 0.000 0.442 434 I N 3.776 124.300 120.570 -0.077 0.000 2.352 434 I HA 0.184 4.345 4.170 -0.015 0.000 0.290 434 I C 0.068 176.129 176.117 -0.093 0.000 1.036 434 I CA -0.223 61.049 61.300 -0.047 0.000 1.336 434 I CB 1.259 39.230 38.000 -0.048 0.000 1.407 434 I HN 0.183 nan 8.210 nan 0.000 0.497 435 V N 5.767 125.651 119.914 -0.050 0.000 2.357 435 V HA 0.264 4.374 4.120 -0.015 0.000 0.284 435 V C 0.505 176.529 176.094 -0.117 0.000 1.018 435 V CA -0.531 61.704 62.300 -0.107 0.000 0.841 435 V CB 1.688 33.450 31.823 -0.101 0.000 0.991 435 V HN 0.819 nan 8.190 nan 0.000 0.437 436 T N 3.773 118.242 114.554 -0.140 0.000 2.909 436 T HA 0.613 4.954 4.350 -0.015 0.000 0.289 436 T C -0.138 174.451 174.700 -0.185 0.000 1.005 436 T CA 0.232 62.244 62.100 -0.148 0.000 1.084 436 T CB 1.295 70.085 68.868 -0.130 0.000 0.975 436 T HN 0.948 nan 8.240 nan 0.000 0.509 437 T N 3.068 117.487 114.554 -0.224 0.000 2.665 437 T HA 0.656 4.997 4.350 -0.015 0.000 0.303 437 T C -1.910 172.613 174.700 -0.296 0.000 1.334 437 T CA -0.643 61.298 62.100 -0.266 0.000 1.011 437 T CB 0.981 69.658 68.868 -0.317 0.000 1.573 437 T HN 0.684 nan 8.240 nan 0.000 0.492 438 I N 1.486 121.865 120.570 -0.318 0.000 2.827 438 I HA 0.483 4.644 4.170 -0.015 0.000 0.298 438 I C -1.312 174.649 176.117 -0.259 0.000 1.235 438 I CA -1.178 59.931 61.300 -0.318 0.000 1.021 438 I CB 1.672 39.380 38.000 -0.486 0.000 1.259 438 I HN 0.491 nan 8.210 nan 0.000 0.427 439 L N 4.903 126.004 121.223 -0.204 0.000 2.410 439 L HA 0.321 4.652 4.340 -0.015 0.000 0.273 439 L C -0.378 176.454 176.870 -0.064 0.000 1.144 439 L CA 0.598 55.346 54.840 -0.153 0.000 0.863 439 L CB 0.163 42.153 42.059 -0.116 0.000 1.140 439 L HN 0.600 nan 8.230 nan 0.000 0.463 440 E N 2.375 122.554 120.200 -0.035 0.000 2.670 440 E HA 0.181 4.522 4.350 -0.015 0.000 0.349 440 E C -1.071 175.544 176.600 0.026 0.000 0.918 440 E CA -0.272 56.167 56.400 0.066 0.000 0.774 440 E CB 0.867 30.654 29.700 0.145 0.000 1.409 440 E HN 0.541 nan 8.360 nan 0.000 0.397 441 E N 4.822 124.974 120.200 -0.080 0.000 2.373 441 E HA 0.162 4.503 4.350 -0.015 0.000 0.267 441 E C -1.785 174.317 176.600 -0.830 0.000 1.032 441 E CA -1.603 54.571 56.400 -0.376 0.000 0.889 441 E CB 0.947 30.509 29.700 -0.230 0.000 0.984 441 E HN 0.309 nan 8.360 nan 0.000 0.425 442 P HA 0.082 nan 4.420 nan 0.000 0.259 442 P C -0.188 176.583 177.300 -0.883 0.000 1.530 442 P CA 0.169 62.592 63.100 -1.128 0.000 1.022 442 P CB -0.004 30.896 31.700 -1.334 0.000 1.514 443 Y N -0.348 119.670 120.300 -0.470 0.000 2.206 443 Y HA 0.057 4.598 4.550 -0.015 0.000 0.292 443 Y C 1.232 176.921 175.900 -0.351 0.000 1.123 443 Y CA 0.737 58.662 58.100 -0.292 0.000 1.142 443 Y CB -0.085 38.291 38.460 -0.140 0.000 1.006 443 Y HN -0.261 nan 8.280 nan 0.000 0.518 444 V N 1.705 121.525 119.914 -0.157 0.000 2.655 444 V HA 0.458 4.569 4.120 -0.015 0.000 0.301 444 V C -0.963 175.018 176.094 -0.187 0.000 1.082 444 V CA -0.988 61.187 62.300 -0.208 0.000 0.899 444 V CB 1.892 33.577 31.823 -0.229 0.000 1.014 444 V HN 0.149 nan 8.190 nan 0.000 0.429 445 L N 0.437 121.571 121.223 -0.147 0.000 2.540 445 L HA 0.794 5.125 4.340 -0.015 0.000 0.256 445 L C -1.218 175.639 176.870 -0.020 0.000 1.001 445 L CA -0.823 53.957 54.840 -0.100 0.000 0.843 445 L CB 1.801 43.834 42.059 -0.043 0.000 1.436 445 L HN 0.329 nan 8.230 nan 0.000 0.410 446 F N 1.490 121.499 119.950 0.099 0.000 2.541 446 F HA 0.278 4.797 4.527 -0.015 0.000 0.378 446 F C 1.041 176.841 175.800 -0.001 0.000 1.068 446 F CA 0.110 58.109 58.000 -0.000 0.000 1.199 446 F CB 0.508 39.481 39.000 -0.045 0.000 1.091 446 F HN 0.517 nan 8.300 nan 0.000 0.555 447 K N 4.546 125.046 120.400 0.166 0.000 2.451 447 K HA 0.068 4.379 4.320 -0.015 0.000 0.280 447 K C -0.385 176.262 176.600 0.079 0.000 1.020 447 K CA -0.189 56.168 56.287 0.116 0.000 1.008 447 K CB 0.390 32.940 32.500 0.083 0.000 0.917 447 K HN 0.564 nan 8.250 nan 0.000 0.478 448 K N 2.630 123.074 120.400 0.073 0.000 2.234 448 K HA 0.151 4.461 4.320 -0.015 0.000 0.277 448 K C -0.611 175.998 176.600 0.015 0.000 1.038 448 K CA -0.434 55.873 56.287 0.034 0.000 0.888 448 K CB 1.456 33.982 32.500 0.044 0.000 1.091 448 K HN 0.752 nan 8.250 nan 0.000 0.467 449 S N 0.235 115.927 115.700 -0.014 0.000 2.685 449 S HA 0.223 4.684 4.470 -0.015 0.000 0.282 449 S C 0.219 174.801 174.600 -0.030 0.000 1.159 449 S CA -0.785 57.405 58.200 -0.017 0.000 0.833 449 S CB 1.175 64.363 63.200 -0.020 0.000 1.151 449 S HN 0.612 nan 8.310 nan 0.000 0.485 450 D N 0.287 120.673 120.400 -0.023 0.000 2.234 450 D HA 0.127 4.757 4.640 -0.015 0.000 0.205 450 D C 0.197 176.477 176.300 -0.033 0.000 0.962 450 D CA 1.108 55.094 54.000 -0.024 0.000 0.855 450 D CB -0.082 40.710 40.800 -0.013 0.000 0.951 450 D HN 0.275 nan 8.370 nan 0.000 0.500 451 K N 0.710 121.087 120.400 -0.038 0.000 2.281 451 K HA 0.426 4.737 4.320 -0.015 0.000 0.242 451 K C -2.520 174.023 176.600 -0.094 0.000 0.971 451 K CA -2.347 53.914 56.287 -0.043 0.000 0.834 451 K CB 0.968 33.460 32.500 -0.013 0.000 1.181 451 K HN -0.008 nan 8.250 nan 0.000 0.435 452 P HA 0.141 nan 4.420 nan 0.000 0.265 452 P C -0.590 176.439 177.300 -0.452 0.000 1.193 452 P CA 0.064 62.983 63.100 -0.302 0.000 0.765 452 P CB 0.496 32.046 31.700 -0.250 0.000 0.823 453 L N 3.570 124.440 121.223 -0.588 0.000 2.346 453 L HA 0.490 4.820 4.340 -0.015 0.000 0.274 453 L C -0.286 176.174 176.870 -0.682 0.000 1.007 453 L CA -0.953 53.607 54.840 -0.468 0.000 0.818 453 L CB 1.269 43.185 42.059 -0.238 0.000 1.284 453 L HN 0.350 nan 8.230 nan 0.000 0.424 454 Y N 0.239 120.508 120.300 -0.051 0.000 2.536 454 Y HA 0.682 5.223 4.550 -0.016 0.000 0.347 454 Y C 0.929 176.814 175.900 -0.026 0.000 1.000 454 Y CA -0.068 58.008 58.100 -0.040 0.000 1.051 454 Y CB 1.805 40.249 38.460 -0.026 0.000 1.259 454 Y HN 0.787 nan 8.280 nan 0.000 0.468 455 G N 1.810 110.703 108.800 0.155 0.000 2.614 455 G HA2 -0.412 3.539 3.960 -0.015 0.000 0.303 455 G HA3 -0.412 3.539 3.960 -0.015 0.000 0.303 455 G C 0.842 175.828 174.900 0.142 0.000 1.270 455 G CA 0.745 45.925 45.100 0.134 0.000 0.988 455 G HN 0.707 nan 8.290 nan 0.000 0.551 456 N N 1.497 120.293 118.700 0.161 0.000 2.289 456 N HA -0.050 4.681 4.740 -0.015 0.000 0.184 456 N C 1.557 177.185 175.510 0.196 0.000 1.016 456 N CA 1.630 54.834 53.050 0.255 0.000 0.872 456 N CB -0.420 38.148 38.487 0.135 0.000 0.973 456 N HN 0.540 nan 8.380 nan 0.000 0.433 457 D N 0.617 121.067 120.400 0.083 0.000 2.309 457 D HA -0.070 4.560 4.640 -0.015 0.000 0.212 457 D C 1.653 177.934 176.300 -0.032 0.000 0.968 457 D CA 0.470 54.496 54.000 0.045 0.000 0.882 457 D CB -0.116 40.706 40.800 0.038 0.000 0.918 457 D HN 0.335 nan 8.370 nan 0.000 0.503 458 R N -0.596 119.797 120.500 -0.179 0.000 2.237 458 R HA 0.011 4.341 4.340 -0.015 0.000 0.219 458 R C 0.110 176.186 176.300 -0.375 0.000 1.080 458 R CA 0.447 56.329 56.100 -0.364 0.000 0.995 458 R CB 0.037 29.958 30.300 -0.631 0.000 0.875 458 R HN 0.115 nan 8.270 nan 0.000 0.462 459 F N 0.435 120.434 119.950 0.082 0.000 2.507 459 F HA 0.322 4.840 4.527 -0.014 0.000 0.327 459 F C 0.274 176.078 175.800 0.007 0.000 1.068 459 F CA -1.201 56.799 58.000 -0.000 0.000 0.965 459 F CB 1.509 40.475 39.000 -0.057 0.000 1.192 459 F HN -0.051 nan 8.300 nan 0.000 0.476 460 E N 0.244 120.539 120.200 0.159 0.000 2.454 460 E HA 0.839 5.180 4.350 -0.015 0.000 0.279 460 E C -0.724 175.723 176.600 -0.254 0.000 1.029 460 E CA -1.354 55.084 56.400 0.063 0.000 0.831 460 E CB 2.336 32.166 29.700 0.217 0.000 1.405 460 E HN 0.960 nan 8.360 nan 0.000 0.463 461 G N -0.470 107.912 108.800 -0.696 0.000 2.353 461 G HA2 -0.140 3.811 3.960 -0.015 0.000 0.424 461 G HA3 -0.140 3.811 3.960 -0.015 0.000 0.424 461 G C -0.548 173.541 174.900 -1.351 0.000 1.320 461 G CA -0.303 43.829 45.100 -1.613 0.000 0.995 461 G HN 0.654 nan 8.290 nan 0.000 0.580 462 Y N -0.037 119.352 120.300 -1.519 0.000 2.081 462 Y HA -0.173 4.367 4.550 -0.016 0.000 0.280 462 Y C 3.054 178.796 175.900 -0.264 0.000 1.163 462 Y CA 3.240 60.971 58.100 -0.616 0.000 1.135 462 Y CB -0.457 37.924 38.460 -0.132 0.000 0.970 462 Y HN 0.580 nan 8.280 nan 0.000 0.498 463 C N 0.010 119.294 119.300 -0.027 0.000 2.432 463 C HA -0.115 4.336 4.460 -0.015 0.000 0.280 463 C C 2.652 177.509 174.990 -0.222 0.000 1.353 463 C CA 0.438 59.387 59.018 -0.116 0.000 1.766 463 C CB -1.359 26.358 27.740 -0.038 0.000 1.924 463 C HN 0.590 nan 8.230 nan 0.000 0.509 464 I N 1.212 121.654 120.570 -0.213 0.000 2.286 464 I HA -0.091 4.070 4.170 -0.015 0.000 0.245 464 I C 2.100 178.152 176.117 -0.108 0.000 1.104 464 I CA 1.611 62.829 61.300 -0.137 0.000 1.397 464 I CB -1.484 36.479 38.000 -0.062 0.000 1.072 464 I HN 0.284 nan 8.210 nan 0.000 0.417 465 D N 0.946 121.281 120.400 -0.109 0.000 2.104 465 D HA -0.189 4.442 4.640 -0.015 0.000 0.194 465 D C 2.166 178.361 176.300 -0.175 0.000 0.994 465 D CA 0.996 54.957 54.000 -0.064 0.000 0.830 465 D CB -0.376 40.445 40.800 0.036 0.000 0.959 465 D HN 0.154 nan 8.370 nan 0.000 0.452 466 L N 0.615 121.648 121.223 -0.317 0.000 2.012 466 L HA -0.131 4.200 4.340 -0.015 0.000 0.210 466 L C 2.098 178.820 176.870 -0.248 0.000 1.073 466 L CA 1.418 56.053 54.840 -0.341 0.000 0.748 466 L CB -0.923 40.830 42.059 -0.510 0.000 0.891 466 L HN 0.057 nan 8.230 nan 0.000 0.431 467 L N -0.198 120.871 121.223 -0.257 0.000 2.042 467 L HA -0.207 4.124 4.340 -0.015 0.000 0.210 467 L C 2.672 179.356 176.870 -0.310 0.000 1.076 467 L CA 1.751 56.414 54.840 -0.294 0.000 0.749 467 L CB -0.744 41.092 42.059 -0.371 0.000 0.893 467 L HN 0.297 nan 8.230 nan 0.000 0.432 468 R N -0.572 119.814 120.500 -0.189 0.000 2.073 468 R HA -0.127 4.204 4.340 -0.015 0.000 0.234 468 R C 2.107 178.332 176.300 -0.124 0.000 1.134 468 R CA 1.432 57.473 56.100 -0.099 0.000 0.952 468 R CB -0.475 29.821 30.300 -0.006 0.000 0.850 468 R HN 0.476 nan 8.270 nan 0.000 0.433 469 E N 1.008 121.139 120.200 -0.116 0.000 2.077 469 E HA -0.167 4.174 4.350 -0.015 0.000 0.193 469 E C 2.209 178.746 176.600 -0.106 0.000 0.989 469 E CA 1.042 57.386 56.400 -0.094 0.000 0.800 469 E CB -0.185 29.466 29.700 -0.081 0.000 0.746 469 E HN 0.347 nan 8.360 nan 0.000 0.452 470 L N 0.719 121.873 121.223 -0.115 0.000 2.046 470 L HA -0.160 4.171 4.340 -0.015 0.000 0.208 470 L C 2.754 179.497 176.870 -0.211 0.000 1.077 470 L CA 1.171 55.985 54.840 -0.042 0.000 0.747 470 L CB -0.506 41.593 42.059 0.068 0.000 0.896 470 L HN 0.100 nan 8.230 nan 0.000 0.432 471 S N -0.748 114.607 115.700 -0.574 0.000 2.368 471 S HA -0.191 4.269 4.470 -0.015 0.000 0.225 471 S C 1.993 176.262 174.600 -0.552 0.000 1.030 471 S CA 2.064 59.548 58.200 -1.194 0.000 0.999 471 S CB -0.218 62.521 63.200 -0.769 0.000 0.844 471 S HN 0.426 nan 8.310 nan 0.000 0.459 472 T N 2.140 116.532 114.554 -0.270 0.000 2.777 472 T HA 0.091 4.432 4.350 -0.015 0.000 0.266 472 T C 1.735 176.382 174.700 -0.088 0.000 1.040 472 T CA 1.470 63.487 62.100 -0.137 0.000 1.141 472 T CB -0.324 68.496 68.868 -0.079 0.000 0.868 472 T HN 0.398 nan 8.240 nan 0.000 0.444 473 I N 0.613 121.142 120.570 -0.069 0.000 2.202 473 I HA -0.068 4.092 4.170 -0.015 0.000 0.242 473 I C 1.950 178.082 176.117 0.026 0.000 1.091 473 I CA 1.281 62.575 61.300 -0.009 0.000 1.368 473 I CB -0.200 37.807 38.000 0.012 0.000 1.058 473 I HN 0.175 nan 8.210 nan 0.000 0.410 474 L N 0.096 121.353 121.223 0.055 0.000 2.529 474 L HA 0.252 4.583 4.340 -0.015 0.000 0.223 474 L C 1.177 178.152 176.870 0.176 0.000 1.113 474 L CA 0.349 55.295 54.840 0.177 0.000 0.861 474 L CB -0.396 41.897 42.059 0.390 0.000 1.012 474 L HN 0.453 nan 8.230 nan 0.000 0.461 475 G N 1.647 110.462 108.800 0.025 0.000 2.326 475 G HA2 -0.297 3.654 3.960 -0.015 0.000 0.286 475 G HA3 -0.297 3.654 3.960 -0.015 0.000 0.286 475 G C -0.213 174.761 174.900 0.123 0.000 1.096 475 G CA 0.284 45.398 45.100 0.024 0.000 1.003 475 G HN 0.357 nan 8.290 nan 0.000 0.503 476 F N -0.577 119.434 119.950 0.101 0.000 2.593 476 F HA 0.920 5.438 4.527 -0.015 0.000 0.320 476 F C 0.301 176.189 175.800 0.146 0.000 1.060 476 F CA -1.008 57.059 58.000 0.111 0.000 0.940 476 F CB 1.063 40.121 39.000 0.096 0.000 1.268 476 F HN 0.357 nan 8.300 nan 0.000 0.475 477 T N -0.254 114.523 114.554 0.372 0.000 2.936 477 T HA 0.773 5.114 4.350 -0.015 0.000 0.282 477 T C -1.206 173.768 174.700 0.457 0.000 1.003 477 T CA -0.523 61.729 62.100 0.253 0.000 1.005 477 T CB 1.685 70.597 68.868 0.074 0.000 1.097 477 T HN 1.068 nan 8.240 nan 0.000 0.532 478 Y N -2.240 118.164 120.300 0.173 0.000 2.624 478 Y HA 0.726 5.267 4.550 -0.014 0.000 0.334 478 Y C -1.150 174.797 175.900 0.078 0.000 1.155 478 Y CA -1.309 56.879 58.100 0.147 0.000 1.046 478 Y CB 1.394 40.002 38.460 0.247 0.000 1.316 478 Y HN 0.880 nan 8.280 nan 0.000 0.457 479 E N 2.666 122.970 120.200 0.173 0.000 2.191 479 E HA 0.501 4.842 4.350 -0.015 0.000 0.263 479 E C -1.506 175.191 176.600 0.161 0.000 0.881 479 E CA -0.813 55.651 56.400 0.106 0.000 0.757 479 E CB 1.328 31.063 29.700 0.057 0.000 1.147 479 E HN 0.764 nan 8.360 nan 0.000 0.414 480 I N 4.621 125.303 120.570 0.186 0.000 2.396 480 I HA 0.216 4.377 4.170 -0.015 0.000 0.289 480 I C 0.340 176.473 176.117 0.028 0.000 1.056 480 I CA 0.075 61.418 61.300 0.072 0.000 1.365 480 I CB 0.563 38.570 38.000 0.011 0.000 1.407 480 I HN 0.325 nan 8.210 nan 0.000 0.509 481 R N 6.710 127.179 120.500 -0.051 0.000 2.409 481 R HA 0.493 4.823 4.340 -0.015 0.000 0.313 481 R C -1.030 175.208 176.300 -0.104 0.000 0.953 481 R CA -0.902 55.180 56.100 -0.029 0.000 0.849 481 R CB 1.677 31.973 30.300 -0.008 0.000 1.171 481 R HN 0.544 nan 8.270 nan 0.000 0.458 482 L N 3.046 124.219 121.223 -0.084 0.000 2.499 482 L HA 0.060 4.391 4.340 -0.015 0.000 0.273 482 L C 0.822 177.647 176.870 -0.075 0.000 1.195 482 L CA -0.094 54.677 54.840 -0.116 0.000 0.882 482 L CB 0.680 42.721 42.059 -0.029 0.000 1.133 482 L HN 0.342 nan 8.230 nan 0.000 0.483 483 V N 4.106 123.953 119.914 -0.113 0.000 2.584 483 V HA -0.114 3.997 4.120 -0.015 0.000 0.303 483 V C 1.435 177.502 176.094 -0.045 0.000 1.035 483 V CA 0.287 62.536 62.300 -0.085 0.000 1.172 483 V CB 1.090 32.841 31.823 -0.120 0.000 0.896 483 V HN 0.964 nan 8.190 nan 0.000 0.486 484 E N 4.474 124.662 120.200 -0.020 0.000 2.097 484 E HA -0.209 4.131 4.350 -0.015 0.000 0.196 484 E C 1.399 178.002 176.600 0.005 0.000 1.000 484 E CA 2.256 58.657 56.400 0.002 0.000 0.804 484 E CB -0.118 29.587 29.700 0.009 0.000 0.740 484 E HN 1.019 nan 8.360 nan 0.000 0.454 485 D N -1.587 118.813 120.400 0.000 0.000 2.339 485 D HA 0.113 4.744 4.640 -0.015 0.000 0.217 485 D C 1.083 177.385 176.300 0.003 0.000 1.050 485 D CA 0.655 54.661 54.000 0.010 0.000 0.856 485 D CB -0.274 40.539 40.800 0.022 0.000 0.922 485 D HN 0.276 nan 8.370 nan 0.000 0.518 486 G N 0.373 109.158 108.800 -0.025 0.000 2.225 486 G HA2 -0.328 3.622 3.960 -0.015 0.000 0.267 486 G HA3 -0.328 3.622 3.960 -0.015 0.000 0.267 486 G C -0.030 174.837 174.900 -0.055 0.000 1.024 486 G CA 0.527 45.600 45.100 -0.046 0.000 0.784 486 G HN 0.502 nan 8.290 nan 0.000 0.507 487 K N -1.918 118.447 120.400 -0.059 0.000 2.340 487 K HA 0.603 4.914 4.320 -0.015 0.000 0.244 487 K C 0.555 177.108 176.600 -0.078 0.000 0.973 487 K CA -1.129 55.155 56.287 -0.005 0.000 0.828 487 K CB 1.252 33.797 32.500 0.076 0.000 1.226 487 K HN -0.016 nan 8.250 nan 0.000 0.437 488 Y N 0.520 120.851 120.300 0.051 0.000 2.176 488 Y HA 0.090 4.631 4.550 -0.015 0.000 0.291 488 Y C 1.101 177.054 175.900 0.089 0.000 1.122 488 Y CA 1.153 59.282 58.100 0.048 0.000 1.128 488 Y CB 0.526 39.016 38.460 0.049 0.000 1.005 488 Y HN 0.785 nan 8.280 nan 0.000 0.509 489 G N -0.672 108.305 108.800 0.295 0.000 2.404 489 G HA2 0.471 4.422 3.960 -0.015 0.000 0.230 489 G HA3 0.471 4.422 3.960 -0.015 0.000 0.230 489 G C -1.683 173.446 174.900 0.382 0.000 1.516 489 G CA -0.532 44.763 45.100 0.326 0.000 1.026 489 G HN 0.459 nan 8.290 nan 0.000 0.660 490 A N 1.959 124.951 122.820 0.286 0.000 2.587 490 A HA 0.898 5.208 4.320 -0.015 0.000 0.293 490 A C -0.377 176.932 177.584 -0.458 0.000 1.087 490 A CA -0.539 51.489 52.037 -0.016 0.000 0.692 490 A CB 1.946 20.931 19.000 -0.025 0.000 1.291 490 A HN 1.134 nan 8.150 nan 0.000 0.407 491 Q N 1.074 120.227 119.800 -1.077 0.000 2.256 491 Q HA 0.230 4.561 4.340 -0.015 0.000 0.254 491 Q C -0.707 174.983 176.000 -0.516 0.000 0.916 491 Q CA -0.499 54.583 55.803 -1.203 0.000 0.932 491 Q CB 0.853 28.677 28.738 -1.523 0.000 1.207 491 Q HN 0.754 nan 8.270 nan 0.000 0.426 492 D N 3.155 123.350 120.400 -0.342 0.000 2.425 492 D HA -0.071 4.559 4.640 -0.015 0.000 0.247 492 D C -0.049 176.158 176.300 -0.154 0.000 1.147 492 D CA -0.027 53.869 54.000 -0.173 0.000 0.879 492 D CB 1.056 41.796 40.800 -0.100 0.000 1.179 492 D HN 0.629 nan 8.370 nan 0.000 0.456 493 D N 3.136 123.478 120.400 -0.097 0.000 2.092 493 D HA -0.150 4.481 4.640 -0.015 0.000 0.193 493 D C 2.042 178.314 176.300 -0.047 0.000 0.994 493 D CA 1.085 55.046 54.000 -0.065 0.000 0.828 493 D CB 0.040 40.829 40.800 -0.017 0.000 0.963 493 D HN 0.286 nan 8.370 nan 0.000 0.450 494 V N 1.922 121.816 119.914 -0.032 0.000 2.244 494 V HA -0.216 3.894 4.120 -0.015 0.000 0.244 494 V C 1.733 177.814 176.094 -0.022 0.000 1.042 494 V CA 2.065 64.354 62.300 -0.019 0.000 1.006 494 V CB -0.668 31.150 31.823 -0.009 0.000 0.641 494 V HN 0.254 nan 8.190 nan 0.000 0.446 495 N N 0.290 118.973 118.700 -0.028 0.000 2.280 495 N HA 0.191 4.922 4.740 -0.015 0.000 0.192 495 N C 1.369 176.863 175.510 -0.027 0.000 1.109 495 N CA 0.838 53.876 53.050 -0.019 0.000 0.855 495 N CB 0.371 38.853 38.487 -0.008 0.000 0.974 495 N HN 0.498 nan 8.380 nan 0.000 0.482 496 G N -0.610 108.152 108.800 -0.063 0.000 2.168 496 G HA2 -0.316 3.635 3.960 -0.015 0.000 0.263 496 G HA3 -0.316 3.635 3.960 -0.015 0.000 0.263 496 G C -0.308 174.532 174.900 -0.099 0.000 0.977 496 G CA 0.271 45.317 45.100 -0.090 0.000 0.659 496 G HN 0.406 nan 8.290 nan 0.000 0.533 497 Q N -0.823 118.937 119.800 -0.067 0.000 2.327 497 Q HA 0.401 4.732 4.340 -0.015 0.000 0.254 497 Q C 0.219 176.184 176.000 -0.058 0.000 0.952 497 Q CA -0.104 55.701 55.803 0.005 0.000 0.884 497 Q CB 0.712 29.468 28.738 0.030 0.000 1.224 497 Q HN 0.456 nan 8.270 nan 0.000 0.422 498 W N 2.178 123.486 121.300 0.014 0.000 2.283 498 W HA 0.173 4.822 4.660 -0.018 0.000 0.341 498 W C 0.779 177.308 176.519 0.016 0.000 1.206 498 W CA -0.061 57.293 57.345 0.015 0.000 1.294 498 W CB 0.606 30.073 29.460 0.011 0.000 1.154 498 W HN 0.668 nan 8.180 nan 0.000 0.613 499 N N 0.154 119.023 118.700 0.282 0.000 3.091 499 N HA 0.762 5.493 4.740 -0.015 0.000 0.329 499 N C 0.376 175.990 175.510 0.173 0.000 1.430 499 N CA -0.076 53.077 53.050 0.173 0.000 0.755 499 N CB 0.141 38.690 38.487 0.104 0.000 1.626 499 N HN 0.739 nan 8.380 nan 0.000 0.614 500 G N -0.362 108.498 108.800 0.100 0.000 2.575 500 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.267 500 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.267 500 G C 0.662 175.576 174.900 0.024 0.000 1.264 500 G CA 0.643 45.778 45.100 0.058 0.000 0.935 500 G HN 0.678 nan 8.290 nan 0.000 0.568 501 M N -0.505 119.086 119.600 -0.015 0.000 2.229 501 M HA -0.075 4.396 4.480 -0.015 0.000 0.264 501 M C 2.794 179.060 176.300 -0.056 0.000 1.063 501 M CA 1.818 57.085 55.300 -0.055 0.000 1.114 501 M CB -0.469 32.078 32.600 -0.088 0.000 1.387 501 M HN 0.376 nan 8.290 nan 0.000 0.420 502 V N 0.284 120.188 119.914 -0.016 0.000 2.287 502 V HA -0.296 3.814 4.120 -0.015 0.000 0.248 502 V C 2.417 178.439 176.094 -0.119 0.000 1.053 502 V CA 2.120 64.353 62.300 -0.112 0.000 1.027 502 V CB -0.796 30.962 31.823 -0.108 0.000 0.646 502 V HN 0.428 nan 8.190 nan 0.000 0.447 503 R N 0.629 121.141 120.500 0.020 0.000 2.083 503 R HA -0.168 4.163 4.340 -0.015 0.000 0.237 503 R C 2.196 178.493 176.300 -0.006 0.000 1.137 503 R CA 1.757 57.886 56.100 0.049 0.000 0.951 503 R CB -0.653 29.723 30.300 0.127 0.000 0.851 503 R HN 0.518 nan 8.270 nan 0.000 0.434 504 E N 0.538 120.725 120.200 -0.022 0.000 2.097 504 E HA -0.220 4.121 4.350 -0.015 0.000 0.196 504 E C 2.088 178.645 176.600 -0.071 0.000 1.000 504 E CA 1.593 57.970 56.400 -0.039 0.000 0.804 504 E CB -0.353 29.313 29.700 -0.057 0.000 0.740 504 E HN 0.425 nan 8.360 nan 0.000 0.454 505 L N 0.362 121.511 121.223 -0.123 0.000 2.027 505 L HA -0.135 4.196 4.340 -0.015 0.000 0.206 505 L C 2.654 179.439 176.870 -0.143 0.000 1.074 505 L CA 0.807 55.535 54.840 -0.187 0.000 0.745 505 L CB -0.449 41.459 42.059 -0.250 0.000 0.898 505 L HN 0.082 nan 8.230 nan 0.000 0.433 506 I N 0.220 120.722 120.570 -0.114 0.000 2.194 506 I HA -0.329 3.831 4.170 -0.015 0.000 0.246 506 I C 1.408 177.590 176.117 0.109 0.000 1.093 506 I CA 1.417 62.691 61.300 -0.044 0.000 1.355 506 I CB -0.339 37.602 38.000 -0.099 0.000 1.046 506 I HN 0.318 nan 8.210 nan 0.000 0.413 507 D N -0.746 119.704 120.400 0.084 0.000 2.328 507 D HA 0.015 4.646 4.640 -0.015 0.000 0.221 507 D C 0.265 176.676 176.300 0.185 0.000 1.072 507 D CA 0.242 54.303 54.000 0.102 0.000 0.850 507 D CB -0.195 40.636 40.800 0.052 0.000 0.922 507 D HN 0.391 nan 8.370 nan 0.000 0.516 508 H N -0.252 118.786 119.070 -0.053 0.000 2.791 508 H HA -0.134 4.412 4.556 -0.016 0.000 0.302 508 H C 0.838 176.139 175.328 -0.045 0.000 1.198 508 H CA 0.338 56.355 56.048 -0.052 0.000 1.145 508 H CB -0.424 29.315 29.762 -0.038 0.000 1.385 508 H HN 0.143 nan 8.280 nan 0.000 0.409 509 K N -0.272 120.148 120.400 0.033 0.000 2.314 509 K HA 0.336 4.646 4.320 -0.015 0.000 0.198 509 K C 1.107 177.686 176.600 -0.034 0.000 1.045 509 K CA 0.920 57.210 56.287 0.005 0.000 0.988 509 K CB 0.794 33.296 32.500 0.002 0.000 0.783 509 K HN 0.362 nan 8.250 nan 0.000 0.484 510 A N 0.855 123.629 122.820 -0.077 0.000 2.435 510 A HA 0.397 4.708 4.320 -0.015 0.000 0.304 510 A C -0.123 177.355 177.584 -0.177 0.000 1.064 510 A CA -0.681 51.286 52.037 -0.116 0.000 0.727 510 A CB 1.298 20.225 19.000 -0.122 0.000 1.284 510 A HN -0.063 nan 8.150 nan 0.000 0.415 511 D N -0.107 120.169 120.400 -0.206 0.000 2.183 511 D HA 0.119 4.749 4.640 -0.015 0.000 0.205 511 D C -0.360 175.752 176.300 -0.314 0.000 0.962 511 D CA 1.389 55.221 54.000 -0.279 0.000 0.849 511 D CB 0.210 40.801 40.800 -0.347 0.000 0.978 511 D HN 0.238 nan 8.370 nan 0.000 0.488 512 L N -0.143 120.905 121.223 -0.292 0.000 2.422 512 L HA 0.480 4.810 4.340 -0.015 0.000 0.264 512 L C -0.770 175.975 176.870 -0.209 0.000 0.984 512 L CA -1.105 53.572 54.840 -0.272 0.000 0.819 512 L CB 2.109 43.969 42.059 -0.331 0.000 1.330 512 L HN -0.221 nan 8.230 nan 0.000 0.410 513 A N 2.797 125.509 122.820 -0.179 0.000 2.273 513 A HA 0.735 5.046 4.320 -0.015 0.000 0.320 513 A C -0.881 176.648 177.584 -0.091 0.000 1.358 513 A CA -0.475 51.478 52.037 -0.140 0.000 0.910 513 A CB 0.566 19.488 19.000 -0.130 0.000 1.159 513 A HN 0.388 nan 8.150 nan 0.000 0.526 514 V N 2.409 122.252 119.914 -0.118 0.000 2.294 514 V HA 0.735 4.846 4.120 -0.015 0.000 0.272 514 V C 0.393 176.425 176.094 -0.102 0.000 1.027 514 V CA 0.617 62.856 62.300 -0.103 0.000 0.823 514 V CB 0.144 31.863 31.823 -0.173 0.000 1.030 514 V HN 1.349 nan 8.190 nan 0.000 0.457 515 A N 6.612 129.422 122.820 -0.017 0.000 2.515 515 A HA 0.785 5.096 4.320 -0.015 0.000 0.292 515 A C -3.056 174.477 177.584 -0.084 0.000 1.065 515 A CA -0.959 51.038 52.037 -0.068 0.000 0.641 515 A CB 1.434 20.366 19.000 -0.114 0.000 1.306 515 A HN 0.424 nan 8.150 nan 0.000 0.441 516 P HA 0.289 nan 4.420 nan 0.000 0.235 516 P C -0.817 176.008 177.300 -0.792 0.000 1.765 516 P CA 0.255 62.596 63.100 -1.265 0.000 1.034 516 P CB -0.388 30.180 31.700 -1.887 0.000 1.984 517 L N 2.104 123.180 121.223 -0.245 0.000 2.255 517 L HA 0.545 4.876 4.340 -0.015 0.000 0.289 517 L C 0.151 177.133 176.870 0.186 0.000 1.046 517 L CA -0.718 54.184 54.840 0.103 0.000 0.816 517 L CB 0.819 43.028 42.059 0.249 0.000 1.197 517 L HN 0.159 nan 8.230 nan 0.000 0.427 518 A N 6.181 129.086 122.820 0.142 0.000 2.488 518 A HA 0.348 4.659 4.320 -0.015 0.000 0.249 518 A C 0.143 177.570 177.584 -0.262 0.000 1.083 518 A CA -0.224 51.829 52.037 0.028 0.000 0.768 518 A CB -0.341 18.643 19.000 -0.026 0.000 1.017 518 A HN 0.732 nan 8.150 nan 0.000 0.496 519 I N 3.358 123.600 120.570 -0.547 0.000 2.421 519 I HA 0.202 4.362 4.170 -0.015 0.000 0.291 519 I C 0.892 176.710 176.117 -0.498 0.000 1.089 519 I CA 0.446 61.126 61.300 -1.033 0.000 1.354 519 I CB 0.270 37.793 38.000 -0.795 0.000 1.413 519 I HN 0.793 nan 8.210 nan 0.000 0.513 520 T N 2.093 116.427 114.554 -0.366 0.000 2.906 520 T HA 0.314 4.655 4.350 -0.015 0.000 0.295 520 T C 0.732 175.415 174.700 -0.028 0.000 1.075 520 T CA -0.731 61.293 62.100 -0.127 0.000 1.005 520 T CB 1.321 70.131 68.868 -0.097 0.000 1.136 520 T HN 0.523 nan 8.240 nan 0.000 0.498 521 Y N 1.946 122.246 120.300 0.001 0.000 2.293 521 Y HA 0.043 4.590 4.550 -0.005 0.000 0.291 521 Y C 2.119 178.070 175.900 0.084 0.000 1.137 521 Y CA 1.309 59.427 58.100 0.030 0.000 1.202 521 Y CB -1.419 37.049 38.460 0.014 0.000 0.990 521 Y HN 0.413 nan 8.280 nan 0.000 0.537 522 V N -0.204 119.419 119.914 -0.484 0.000 2.407 522 V HA -0.187 3.924 4.120 -0.015 0.000 0.248 522 V C 2.309 178.477 176.094 0.122 0.000 1.055 522 V CA 1.871 64.086 62.300 -0.142 0.000 1.049 522 V CB -0.899 30.837 31.823 -0.145 0.000 0.662 522 V HN 0.348 nan 8.190 nan 0.000 0.455 523 R N 0.022 120.582 120.500 0.101 0.000 2.090 523 R HA -0.011 4.320 4.340 -0.015 0.000 0.228 523 R C 2.445 178.806 176.300 0.102 0.000 1.110 523 R CA 1.304 57.445 56.100 0.068 0.000 0.973 523 R CB -0.318 30.148 30.300 0.277 0.000 0.869 523 R HN 0.541 nan 8.270 nan 0.000 0.440 524 E N 0.894 121.220 120.200 0.211 0.000 2.333 524 E HA -0.176 4.165 4.350 -0.015 0.000 0.198 524 E C 1.425 178.079 176.600 0.090 0.000 1.007 524 E CA 1.001 57.520 56.400 0.198 0.000 0.845 524 E CB 0.096 29.909 29.700 0.189 0.000 0.766 524 E HN 0.351 nan 8.360 nan 0.000 0.507 525 K N 0.351 120.798 120.400 0.078 0.000 2.365 525 K HA -0.053 4.257 4.320 -0.015 0.000 0.199 525 K C 2.026 178.624 176.600 -0.004 0.000 1.045 525 K CA 1.076 57.403 56.287 0.066 0.000 0.962 525 K CB 0.343 32.916 32.500 0.122 0.000 0.759 525 K HN 0.085 nan 8.250 nan 0.000 0.469 526 V N -2.115 117.732 119.914 -0.112 0.000 3.539 526 V HA 0.283 4.394 4.120 -0.015 0.000 0.262 526 V C 0.591 176.524 176.094 -0.269 0.000 1.381 526 V CA -0.442 61.719 62.300 -0.232 0.000 1.060 526 V CB -0.282 31.242 31.823 -0.498 0.000 0.842 526 V HN 0.157 nan 8.190 nan 0.000 0.445 527 I N -2.631 117.779 120.570 -0.267 0.000 3.343 527 I HA 0.789 4.950 4.170 -0.015 0.000 0.315 527 I C -1.440 174.534 176.117 -0.237 0.000 1.153 527 I CA -0.816 60.304 61.300 -0.300 0.000 0.952 527 I CB 2.098 39.817 38.000 -0.468 0.000 1.287 527 I HN -0.172 nan 8.210 nan 0.000 0.472 528 D N 0.801 121.029 120.400 -0.286 0.000 2.272 528 D HA 0.650 5.280 4.640 -0.015 0.000 0.247 528 D C -1.409 174.681 176.300 -0.350 0.000 0.990 528 D CA 0.156 54.052 54.000 -0.172 0.000 0.931 528 D CB 2.010 42.758 40.800 -0.087 0.000 1.195 528 D HN 0.357 nan 8.370 nan 0.000 0.477 529 F N -0.027 119.914 119.950 -0.016 0.000 2.576 529 F HA 0.266 4.783 4.527 -0.016 0.000 0.313 529 F C 0.856 176.670 175.800 0.023 0.000 1.078 529 F CA -0.920 57.082 58.000 0.004 0.000 0.921 529 F CB 1.611 40.613 39.000 0.003 0.000 1.232 529 F HN 0.154 nan 8.300 nan 0.000 0.459 530 S N 1.816 117.660 115.700 0.240 0.000 2.596 530 S HA 0.316 4.777 4.470 -0.015 0.000 0.260 530 S C 0.062 174.766 174.600 0.174 0.000 1.336 530 S CA -0.984 57.325 58.200 0.181 0.000 0.993 530 S CB 0.505 63.818 63.200 0.188 0.000 0.923 530 S HN 0.411 nan 8.310 nan 0.000 0.567 531 K N 1.327 121.802 120.400 0.125 0.000 2.397 531 K HA 0.209 4.520 4.320 -0.015 0.000 0.265 531 K C -2.498 174.160 176.600 0.097 0.000 0.982 531 K CA -1.438 54.901 56.287 0.087 0.000 0.931 531 K CB -0.758 31.785 32.500 0.072 0.000 0.943 531 K HN 0.485 nan 8.250 nan 0.000 0.501 532 P HA 0.055 nan 4.420 nan 0.000 0.276 532 P C 0.128 177.454 177.300 0.042 0.000 1.230 532 P CA -0.083 62.980 63.100 -0.061 0.000 0.776 532 P CB 0.111 31.732 31.700 -0.130 0.000 0.888 533 F N 0.749 120.777 119.950 0.130 0.000 2.749 533 F HA 0.507 5.027 4.527 -0.013 0.000 0.300 533 F C 0.443 176.344 175.800 0.168 0.000 1.103 533 F CA -0.155 57.944 58.000 0.165 0.000 1.342 533 F CB 0.107 39.242 39.000 0.224 0.000 1.098 533 F HN 0.105 nan 8.300 nan 0.000 0.586 534 M N 1.300 120.814 119.600 -0.144 0.000 2.413 534 M HA 0.384 4.854 4.480 -0.015 0.000 0.287 534 M C -1.268 174.852 176.300 -0.301 0.000 1.186 534 M CA -0.495 54.731 55.300 -0.122 0.000 0.927 534 M CB 2.274 34.860 32.600 -0.023 0.000 1.715 534 M HN 0.150 nan 8.290 nan 0.000 0.478 535 T N 2.370 116.778 114.554 -0.244 0.000 2.918 535 T HA 0.908 5.249 4.350 -0.015 0.000 0.286 535 T C -0.539 173.977 174.700 -0.307 0.000 1.026 535 T CA -0.615 61.317 62.100 -0.281 0.000 1.031 535 T CB 1.573 70.332 68.868 -0.182 0.000 1.046 535 T HN 0.837 nan 8.240 nan 0.000 0.479 536 L N -1.314 119.708 121.223 -0.335 0.000 2.995 536 L HA 0.999 5.329 4.340 -0.015 0.000 0.281 536 L C -0.488 176.220 176.870 -0.269 0.000 1.010 536 L CA -1.211 53.446 54.840 -0.305 0.000 1.019 536 L CB 0.994 42.800 42.059 -0.422 0.000 1.601 536 L HN 1.102 nan 8.230 nan 0.000 0.360 537 G N -0.164 108.494 108.800 -0.238 0.000 2.673 537 G HA2 0.596 4.547 3.960 -0.015 0.000 0.292 537 G HA3 0.596 4.547 3.960 -0.015 0.000 0.292 537 G C -1.455 173.301 174.900 -0.239 0.000 1.450 537 G CA -0.894 44.059 45.100 -0.245 0.000 0.837 537 G HN 0.697 nan 8.290 nan 0.000 0.505 538 I N 1.315 121.692 120.570 -0.322 0.000 2.710 538 I HA 0.349 4.510 4.170 -0.015 0.000 0.286 538 I C 0.889 176.870 176.117 -0.227 0.000 1.181 538 I CA 0.763 61.877 61.300 -0.310 0.000 1.430 538 I CB 1.284 38.980 38.000 -0.507 0.000 1.367 538 I HN 0.456 nan 8.210 nan 0.000 0.577 539 S N 5.775 121.385 115.700 -0.150 0.000 2.843 539 S HA 0.671 5.132 4.470 -0.015 0.000 0.301 539 S C -0.995 173.562 174.600 -0.072 0.000 1.206 539 S CA -0.686 57.456 58.200 -0.096 0.000 0.875 539 S CB 1.146 64.311 63.200 -0.059 0.000 1.248 539 S HN 0.384 nan 8.310 nan 0.000 0.555 540 I N 2.316 122.865 120.570 -0.035 0.000 2.406 540 I HA 0.482 4.643 4.170 -0.015 0.000 0.290 540 I C -1.073 175.079 176.117 0.057 0.000 0.999 540 I CA -0.685 60.602 61.300 -0.022 0.000 1.124 540 I CB 1.733 39.703 38.000 -0.050 0.000 1.289 540 I HN 0.413 nan 8.210 nan 0.000 0.441 541 L N 8.083 129.375 121.223 0.116 0.000 2.282 541 L HA 0.564 4.895 4.340 -0.015 0.000 0.288 541 L C -1.341 175.712 176.870 0.305 0.000 1.033 541 L CA 0.090 55.058 54.840 0.213 0.000 0.807 541 L CB 0.750 42.983 42.059 0.290 0.000 1.209 541 L HN 0.484 nan 8.230 nan 0.000 0.423 542 Y N 3.680 124.034 120.300 0.090 0.000 2.744 542 Y HA 0.574 5.115 4.550 -0.015 0.000 0.330 542 Y C -0.705 175.236 175.900 0.069 0.000 1.263 542 Y CA -1.490 56.657 58.100 0.078 0.000 1.065 542 Y CB 1.435 39.920 38.460 0.041 0.000 1.306 542 Y HN 0.616 nan 8.280 nan 0.000 0.459 543 R N 2.096 122.296 120.500 -0.501 0.000 2.615 543 R HA 0.389 4.720 4.340 -0.015 0.000 0.270 543 R C -0.383 175.770 176.300 -0.244 0.000 1.081 543 R CA -0.836 55.049 56.100 -0.358 0.000 1.154 543 R CB 0.764 30.794 30.300 -0.450 0.000 1.063 543 R HN 0.492 nan 8.270 nan 0.000 0.519 668 I N 1.967 122.592 120.570 0.091 0.000 2.742 668 I HA 0.027 4.188 4.170 -0.015 0.000 0.287 668 I C 0.709 176.854 176.117 0.047 0.000 1.186 668 I CA 1.009 62.337 61.300 0.047 0.000 1.417 668 I CB 0.364 38.374 38.000 0.018 0.000 1.377 668 I HN 0.144 nan 8.210 nan 0.000 0.556 669 D N 2.955 123.361 120.400 0.009 0.000 2.525 669 D HA 0.107 4.738 4.640 -0.015 0.000 0.231 669 D C -0.031 176.268 176.300 -0.002 0.000 1.216 669 D CA 0.290 54.299 54.000 0.014 0.000 0.813 669 D CB 0.784 41.592 40.800 0.014 0.000 1.108 669 D HN 0.641 nan 8.370 nan 0.000 0.524 670 S N -1.866 113.818 115.700 -0.026 0.000 2.615 670 S HA 0.608 5.069 4.470 -0.015 0.000 0.268 670 S C 0.928 175.494 174.600 -0.057 0.000 1.146 670 S CA -0.241 57.944 58.200 -0.025 0.000 0.818 670 S CB 0.929 64.124 63.200 -0.008 0.000 1.111 670 S HN -0.102 nan 8.310 nan 0.000 0.465 671 A N 0.742 123.551 122.820 -0.018 0.000 1.933 671 A HA -0.066 4.245 4.320 -0.015 0.000 0.218 671 A C 1.671 179.223 177.584 -0.053 0.000 1.175 671 A CA 2.407 54.429 52.037 -0.025 0.000 0.628 671 A CB -1.531 17.571 19.000 0.170 0.000 0.814 671 A HN 0.996 nan 8.150 nan 0.000 0.444 672 D N -0.065 120.328 120.400 -0.011 0.000 2.116 672 D HA -0.198 4.433 4.640 -0.015 0.000 0.193 672 D C 1.253 177.509 176.300 -0.073 0.000 0.998 672 D CA 1.763 55.742 54.000 -0.034 0.000 0.836 672 D CB -0.178 40.607 40.800 -0.024 0.000 0.951 672 D HN 0.380 nan 8.370 nan 0.000 0.449 673 D N -0.314 120.039 120.400 -0.078 0.000 2.158 673 D HA -0.151 4.479 4.640 -0.015 0.000 0.197 673 D C 2.204 178.418 176.300 -0.144 0.000 0.995 673 D CA 0.642 54.589 54.000 -0.088 0.000 0.846 673 D CB -0.289 40.468 40.800 -0.072 0.000 0.941 673 D HN 0.349 nan 8.370 nan 0.000 0.456 674 L N 0.360 121.442 121.223 -0.235 0.000 2.044 674 L HA -0.080 4.250 4.340 -0.015 0.000 0.205 674 L C 2.501 179.154 176.870 -0.363 0.000 1.075 674 L CA 1.012 55.619 54.840 -0.389 0.000 0.747 674 L CB -0.427 41.224 42.059 -0.680 0.000 0.903 674 L HN -0.017 nan 8.230 nan 0.000 0.435 675 A N 1.015 123.661 122.820 -0.290 0.000 1.978 675 A HA -0.214 4.097 4.320 -0.015 0.000 0.220 675 A C 2.026 179.571 177.584 -0.065 0.000 1.170 675 A CA 1.860 53.813 52.037 -0.140 0.000 0.636 675 A CB -0.451 18.527 19.000 -0.037 0.000 0.810 675 A HN 0.557 nan 8.150 nan 0.000 0.448 676 K N -0.484 119.873 120.400 -0.071 0.000 2.446 676 K HA 0.176 4.487 4.320 -0.015 0.000 0.203 676 K C -0.094 176.485 176.600 -0.036 0.000 1.027 676 K CA -0.006 56.260 56.287 -0.036 0.000 1.166 676 K CB -0.014 32.468 32.500 -0.029 0.000 0.869 676 K HN 0.595 nan 8.250 nan 0.000 0.504 677 Q N -0.747 119.016 119.800 -0.061 0.000 2.553 677 Q HA 0.322 4.653 4.340 -0.015 0.000 0.293 677 Q C 0.058 176.010 176.000 -0.079 0.000 1.038 677 Q CA -0.810 54.965 55.803 -0.046 0.000 0.777 677 Q CB 1.413 30.127 28.738 -0.041 0.000 1.487 677 Q HN 0.049 nan 8.270 nan 0.000 0.426 678 T N -4.149 110.393 114.554 -0.021 0.000 3.041 678 T HA 0.230 4.570 4.350 -0.015 0.000 0.276 678 T C 1.092 175.839 174.700 0.079 0.000 0.948 678 T CA 0.159 62.274 62.100 0.024 0.000 0.885 678 T CB 0.083 69.041 68.868 0.150 0.000 1.175 678 T HN 0.583 nan 8.240 nan 0.000 0.529 679 K N 1.560 121.992 120.400 0.053 0.000 1.978 679 K HA 0.043 4.353 4.320 -0.015 0.000 0.214 679 K C 0.322 176.980 176.600 0.097 0.000 1.049 679 K CA 1.041 57.372 56.287 0.074 0.000 0.939 679 K CB -0.382 32.154 32.500 0.061 0.000 0.721 679 K HN 0.427 nan 8.250 nan 0.000 0.441 680 I N 2.848 123.460 120.570 0.071 0.000 2.363 680 I HA 0.008 4.168 4.170 -0.015 0.000 0.292 680 I C 0.079 176.253 176.117 0.096 0.000 1.075 680 I CA -0.077 61.276 61.300 0.088 0.000 1.333 680 I CB 0.965 38.966 38.000 0.001 0.000 1.415 680 I HN 0.247 nan 8.210 nan 0.000 0.502 681 E N 6.443 126.755 120.200 0.187 0.000 2.371 681 E HA 0.384 4.725 4.350 -0.015 0.000 0.257 681 E C -1.299 175.356 176.600 0.092 0.000 1.134 681 E CA -0.324 56.217 56.400 0.236 0.000 0.919 681 E CB 1.182 31.096 29.700 0.357 0.000 1.025 681 E HN 0.518 nan 8.360 nan 0.000 0.438 682 Y N -2.274 118.060 120.300 0.058 0.000 2.624 682 Y HA 0.713 5.254 4.550 -0.016 0.000 0.334 682 Y C -0.244 175.644 175.900 -0.021 0.000 1.155 682 Y CA -0.909 57.002 58.100 -0.315 0.000 1.046 682 Y CB 1.362 39.629 38.460 -0.322 0.000 1.316 682 Y HN 0.630 nan 8.280 nan 0.000 0.457 683 G N 0.005 108.873 108.800 0.113 0.000 2.494 683 G HA2 0.832 4.783 3.960 -0.015 0.000 0.308 683 G HA3 0.832 4.783 3.960 -0.015 0.000 0.308 683 G C -1.918 173.173 174.900 0.318 0.000 1.263 683 G CA -0.346 44.925 45.100 0.285 0.000 0.840 683 G HN 1.540 nan 8.290 nan 0.000 0.479 684 A N -1.691 121.361 122.820 0.387 0.000 2.557 684 A HA 0.764 5.074 4.320 -0.015 0.000 0.292 684 A C -1.098 176.742 177.584 0.428 0.000 1.139 684 A CA -0.365 51.828 52.037 0.260 0.000 0.665 684 A CB 0.888 19.949 19.000 0.103 0.000 1.285 684 A HN 1.580 nan 8.150 nan 0.000 0.433 685 V N 2.218 122.330 119.914 0.328 0.000 2.521 685 V HA 0.223 4.334 4.120 -0.015 0.000 0.286 685 V C 0.730 176.965 176.094 0.235 0.000 1.034 685 V CA 0.283 62.774 62.300 0.319 0.000 1.045 685 V CB 0.569 32.555 31.823 0.272 0.000 0.974 685 V HN 0.938 nan 8.190 nan 0.000 0.480 686 E N 4.552 124.885 120.200 0.221 0.000 2.384 686 E HA 0.060 4.401 4.350 -0.015 0.000 0.266 686 E C -0.186 176.516 176.600 0.171 0.000 1.012 686 E CA -0.301 56.212 56.400 0.187 0.000 0.901 686 E CB 0.331 30.124 29.700 0.155 0.000 0.967 686 E HN 0.692 nan 8.360 nan 0.000 0.435 687 D N 1.389 121.877 120.400 0.147 0.000 2.945 687 D HA -0.127 4.504 4.640 -0.015 0.000 0.225 687 D C 0.094 176.492 176.300 0.164 0.000 1.158 687 D CA 1.486 55.564 54.000 0.131 0.000 0.805 687 D CB -1.429 39.448 40.800 0.128 0.000 1.098 687 D HN 0.658 nan 8.370 nan 0.000 0.426 688 G N -1.247 107.635 108.800 0.137 0.000 2.552 688 G HA2 0.619 4.570 3.960 -0.015 0.000 0.324 688 G HA3 0.619 4.570 3.960 -0.015 0.000 0.324 688 G C 1.094 176.019 174.900 0.042 0.000 1.217 688 G CA 0.043 45.190 45.100 0.078 0.000 0.989 688 G HN 0.142 nan 8.290 nan 0.000 0.490 689 A N -0.709 122.101 122.820 -0.016 0.000 1.969 689 A HA 0.039 4.350 4.320 -0.015 0.000 0.218 689 A C 2.377 179.965 177.584 0.007 0.000 1.169 689 A CA 2.392 54.425 52.037 -0.007 0.000 0.635 689 A CB -0.794 18.180 19.000 -0.042 0.000 0.810 689 A HN 0.560 nan 8.150 nan 0.000 0.445 690 T N -0.320 114.231 114.554 -0.005 0.000 2.737 690 T HA -0.151 4.190 4.350 -0.015 0.000 0.265 690 T C 1.963 176.805 174.700 0.236 0.000 1.038 690 T CA 1.527 63.660 62.100 0.056 0.000 1.144 690 T CB -0.281 68.584 68.868 -0.005 0.000 0.866 690 T HN 0.469 nan 8.240 nan 0.000 0.434 691 M N 0.981 120.690 119.600 0.182 0.000 2.149 691 M HA -0.153 4.318 4.480 -0.015 0.000 0.261 691 M C 2.067 178.381 176.300 0.024 0.000 1.064 691 M CA 1.608 57.030 55.300 0.204 0.000 1.102 691 M CB -0.572 32.144 32.600 0.194 0.000 1.369 691 M HN 0.209 nan 8.290 nan 0.000 0.408 692 T N 0.400 114.948 114.554 -0.010 0.000 2.867 692 T HA -0.141 4.200 4.350 -0.015 0.000 0.268 692 T C 1.282 175.905 174.700 -0.129 0.000 1.057 692 T CA 1.321 63.348 62.100 -0.122 0.000 1.136 692 T CB -0.499 68.322 68.868 -0.079 0.000 0.874 692 T HN 0.487 nan 8.240 nan 0.000 0.466 693 F N 1.293 121.134 119.950 -0.181 0.000 2.069 693 F HA -0.107 4.408 4.527 -0.020 0.000 0.298 693 F C 1.701 177.321 175.800 -0.299 0.000 1.113 693 F CA 1.348 59.197 58.000 -0.253 0.000 1.214 693 F CB -0.495 38.295 39.000 -0.350 0.000 0.978 693 F HN 0.095 nan 8.300 nan 0.000 0.474 694 F N 0.908 120.811 119.950 -0.078 0.000 2.186 694 F HA -0.114 4.407 4.527 -0.011 0.000 0.299 694 F C 2.545 178.050 175.800 -0.493 0.000 1.090 694 F CA 1.842 59.763 58.000 -0.133 0.000 1.307 694 F CB -0.806 38.308 39.000 0.190 0.000 1.019 694 F HN -0.067 nan 8.300 nan 0.000 0.489 695 K N 0.514 120.419 120.400 -0.824 0.000 2.103 695 K HA -0.175 4.136 4.320 -0.015 0.000 0.207 695 K C 1.670 177.865 176.600 -0.675 0.000 1.048 695 K CA 1.342 56.731 56.287 -1.496 0.000 0.930 695 K CB 0.006 31.719 32.500 -1.312 0.000 0.716 695 K HN 0.099 nan 8.250 nan 0.000 0.444 696 K N 0.539 120.670 120.400 -0.448 0.000 2.393 696 K HA 0.064 4.375 4.320 -0.015 0.000 0.193 696 K C 0.502 176.955 176.600 -0.246 0.000 1.026 696 K CA -0.020 56.105 56.287 -0.269 0.000 1.064 696 K CB 0.692 33.083 32.500 -0.181 0.000 0.833 696 K HN -0.004 nan 8.250 nan 0.000 0.521 697 S N 1.341 116.833 115.700 -0.347 0.000 2.564 697 S HA 0.074 4.535 4.470 -0.015 0.000 0.278 697 S C 0.938 175.466 174.600 -0.120 0.000 1.333 697 S CA -0.178 57.829 58.200 -0.321 0.000 1.048 697 S CB 0.579 63.525 63.200 -0.423 0.000 0.900 697 S HN 0.021 nan 8.310 nan 0.000 0.505 698 K N 3.350 123.692 120.400 -0.098 0.000 2.353 698 K HA 0.281 4.592 4.320 -0.015 0.000 0.195 698 K C 0.225 176.797 176.600 -0.046 0.000 1.031 698 K CA 0.106 56.364 56.287 -0.049 0.000 1.079 698 K CB -0.104 32.367 32.500 -0.049 0.000 0.857 698 K HN 0.620 nan 8.250 nan 0.000 0.535 699 I N 1.566 122.097 120.570 -0.065 0.000 2.598 699 I HA -0.100 4.060 4.170 -0.015 0.000 0.284 699 I C 1.939 177.980 176.117 -0.127 0.000 1.140 699 I CA 0.036 61.258 61.300 -0.131 0.000 1.420 699 I CB 0.915 38.770 38.000 -0.243 0.000 1.387 699 I HN 0.068 nan 8.210 nan 0.000 0.553 700 S N 3.866 119.493 115.700 -0.121 0.000 2.369 700 S HA -0.233 4.228 4.470 -0.015 0.000 0.225 700 S C 1.905 176.474 174.600 -0.051 0.000 1.043 700 S CA 2.603 60.764 58.200 -0.065 0.000 1.074 700 S CB -0.106 63.056 63.200 -0.064 0.000 0.962 700 S HN 0.848 nan 8.310 nan 0.000 0.433 701 T N 0.680 115.136 114.554 -0.164 0.000 2.720 701 T HA -0.100 4.240 4.350 -0.015 0.000 0.268 701 T C 1.486 176.278 174.700 0.153 0.000 1.037 701 T CA 1.715 63.762 62.100 -0.089 0.000 1.144 701 T CB -0.438 68.303 68.868 -0.212 0.000 0.864 701 T HN 0.517 nan 8.240 nan 0.000 0.444 702 Y N 1.113 121.525 120.300 0.187 0.000 2.337 702 Y HA 0.091 4.630 4.550 -0.018 0.000 0.293 702 Y C 2.282 178.403 175.900 0.369 0.000 1.123 702 Y CA -0.212 58.095 58.100 0.346 0.000 1.201 702 Y CB -1.130 37.419 38.460 0.148 0.000 1.011 702 Y HN 0.311 nan 8.280 nan 0.000 0.545 703 D N 0.303 120.908 120.400 0.342 0.000 2.123 703 D HA -0.189 4.441 4.640 -0.015 0.000 0.196 703 D C 2.231 178.728 176.300 0.329 0.000 0.992 703 D CA 1.478 55.665 54.000 0.311 0.000 0.833 703 D CB 0.032 40.936 40.800 0.173 0.000 0.954 703 D HN 0.197 nan 8.370 nan 0.000 0.455 704 K N -0.532 120.022 120.400 0.257 0.000 2.026 704 K HA -0.129 4.182 4.320 -0.015 0.000 0.208 704 K C 2.181 178.963 176.600 0.304 0.000 1.048 704 K CA 1.131 57.552 56.287 0.223 0.000 0.929 704 K CB -0.063 32.527 32.500 0.151 0.000 0.713 704 K HN 0.222 nan 8.250 nan 0.000 0.439 705 M N -0.384 119.445 119.600 0.381 0.000 2.159 705 M HA -0.198 4.273 4.480 -0.015 0.000 0.263 705 M C 2.042 178.620 176.300 0.463 0.000 1.063 705 M CA 1.455 57.031 55.300 0.459 0.000 1.110 705 M CB -0.391 32.408 32.600 0.332 0.000 1.374 705 M HN 0.430 nan 8.290 nan 0.000 0.411 706 W N 1.142 122.613 121.300 0.286 0.000 2.388 706 W HA -0.160 4.493 4.660 -0.011 0.000 0.294 706 W C 2.131 178.741 176.519 0.152 0.000 1.212 706 W CA 1.429 58.901 57.345 0.212 0.000 1.271 706 W CB -0.076 29.527 29.460 0.239 0.000 1.126 706 W HN 0.219 nan 8.180 nan 0.000 0.535 707 A N 0.581 123.417 122.820 0.027 0.000 1.877 707 A HA -0.256 4.054 4.320 -0.015 0.000 0.216 707 A C 1.848 179.344 177.584 -0.148 0.000 1.186 707 A CA 1.664 53.629 52.037 -0.120 0.000 0.620 707 A CB -1.606 17.421 19.000 0.045 0.000 0.822 707 A HN 0.442 nan 8.150 nan 0.000 0.443 708 F N 0.192 120.061 119.950 -0.134 0.000 2.134 708 F HA -0.178 4.339 4.527 -0.016 0.000 0.299 708 F C 2.322 177.928 175.800 -0.322 0.000 1.097 708 F CA 2.123 60.005 58.000 -0.197 0.000 1.264 708 F CB -0.230 38.677 39.000 -0.155 0.000 1.001 708 F HN 0.152 nan 8.300 nan 0.000 0.479 709 M N -0.069 119.403 119.600 -0.214 0.000 2.086 709 M HA -0.191 4.280 4.480 -0.015 0.000 0.261 709 M C 2.406 178.394 176.300 -0.520 0.000 1.067 709 M CA 1.993 57.099 55.300 -0.323 0.000 1.116 709 M CB -0.624 31.926 32.600 -0.083 0.000 1.348 709 M HN 0.329 nan 8.290 nan 0.000 0.407 710 S N -0.221 114.984 115.700 -0.825 0.000 2.423 710 S HA -0.086 4.374 4.470 -0.015 0.000 0.231 710 S C 1.871 176.198 174.600 -0.455 0.000 1.014 710 S CA 1.259 58.988 58.200 -0.785 0.000 0.965 710 S CB -0.729 61.800 63.200 -1.117 0.000 0.785 710 S HN 0.561 nan 8.310 nan 0.000 0.495 711 S N 1.405 116.841 115.700 -0.440 0.000 2.496 711 S HA 0.177 4.637 4.470 -0.015 0.000 0.224 711 S C 1.482 175.874 174.600 -0.347 0.000 0.996 711 S CA -0.253 57.745 58.200 -0.336 0.000 0.927 711 S CB -0.256 62.763 63.200 -0.301 0.000 0.774 711 S HN 0.547 nan 8.310 nan 0.000 0.524 712 R N 0.357 120.592 120.500 -0.442 0.000 2.613 712 R HA 0.370 4.700 4.340 -0.015 0.000 0.361 712 R C 1.637 177.785 176.300 -0.253 0.000 1.072 712 R CA -0.178 55.694 56.100 -0.379 0.000 1.089 712 R CB 0.092 30.051 30.300 -0.568 0.000 1.343 712 R HN 0.383 nan 8.270 nan 0.000 0.571 713 R N 1.336 121.700 120.500 -0.227 0.000 2.140 713 R HA -0.299 4.032 4.340 -0.015 0.000 0.250 713 R C 1.872 178.127 176.300 -0.076 0.000 1.150 713 R CA 1.994 58.014 56.100 -0.135 0.000 0.966 713 R CB -0.095 30.133 30.300 -0.119 0.000 0.869 713 R HN 0.054 nan 8.270 nan 0.000 0.445 714 Q N -0.146 119.601 119.800 -0.087 0.000 2.112 714 Q HA -0.144 4.186 4.340 -0.015 0.000 0.206 714 Q C 1.945 177.913 176.000 -0.052 0.000 0.987 714 Q CA 2.602 58.368 55.803 -0.060 0.000 0.858 714 Q CB -0.035 28.663 28.738 -0.066 0.000 0.905 714 Q HN 0.623 nan 8.270 nan 0.000 0.420 715 S N -2.178 113.482 115.700 -0.067 0.000 2.497 715 S HA 0.054 4.514 4.470 -0.015 0.000 0.218 715 S C 1.512 176.094 174.600 -0.029 0.000 1.023 715 S CA 0.345 58.511 58.200 -0.057 0.000 0.913 715 S CB 0.371 63.535 63.200 -0.061 0.000 0.800 715 S HN 0.278 nan 8.310 nan 0.000 0.505 716 V N -1.471 118.454 119.914 0.019 0.000 3.635 716 V HA 0.511 4.622 4.120 -0.015 0.000 0.266 716 V C 0.229 176.467 176.094 0.241 0.000 1.316 716 V CA -0.289 62.124 62.300 0.188 0.000 1.060 716 V CB -0.450 31.485 31.823 0.187 0.000 0.820 716 V HN 0.353 nan 8.190 nan 0.000 0.447 717 L N 3.257 124.562 121.223 0.137 0.000 2.264 717 L HA 0.628 4.958 4.340 -0.015 0.000 0.289 717 L C -0.101 176.857 176.870 0.146 0.000 1.044 717 L CA -0.634 54.318 54.840 0.186 0.000 0.807 717 L CB 1.604 43.756 42.059 0.155 0.000 1.192 717 L HN 0.304 nan 8.230 nan 0.000 0.425 718 V N 0.721 120.752 119.914 0.195 0.000 2.975 718 V HA 0.409 4.520 4.120 -0.015 0.000 0.318 718 V C 0.780 176.955 176.094 0.136 0.000 1.077 718 V CA -0.827 61.541 62.300 0.113 0.000 1.000 718 V CB 1.761 33.610 31.823 0.043 0.000 1.066 718 V HN 0.702 nan 8.190 nan 0.000 0.452 719 K N 1.170 121.624 120.400 0.090 0.000 2.432 719 K HA 0.174 4.485 4.320 -0.015 0.000 0.196 719 K C 0.486 177.169 176.600 0.138 0.000 1.038 719 K CA 1.145 57.493 56.287 0.103 0.000 0.986 719 K CB 0.111 32.650 32.500 0.065 0.000 0.782 719 K HN 0.996 nan 8.250 nan 0.000 0.485 720 S N -1.511 114.277 115.700 0.147 0.000 2.578 720 S HA 0.224 4.685 4.470 -0.015 0.000 0.272 720 S C 0.108 174.829 174.600 0.201 0.000 1.145 720 S CA -1.018 57.293 58.200 0.185 0.000 0.835 720 S CB 0.947 64.223 63.200 0.127 0.000 1.104 720 S HN -0.110 nan 8.310 nan 0.000 0.458 721 N N 1.016 119.884 118.700 0.280 0.000 2.094 721 N HA -0.170 4.561 4.740 -0.015 0.000 0.191 721 N C 1.500 177.088 175.510 0.129 0.000 1.023 721 N CA 1.995 55.249 53.050 0.339 0.000 0.857 721 N CB -0.454 38.247 38.487 0.357 0.000 1.013 721 N HN 0.822 nan 8.380 nan 0.000 0.426 722 E N 1.520 121.783 120.200 0.104 0.000 2.077 722 E HA -0.171 4.169 4.350 -0.015 0.000 0.193 722 E C 1.780 178.358 176.600 -0.036 0.000 0.989 722 E CA 1.237 57.668 56.400 0.052 0.000 0.800 722 E CB -0.245 29.496 29.700 0.068 0.000 0.746 722 E HN 0.443 nan 8.360 nan 0.000 0.452 723 E N -0.794 119.369 120.200 -0.061 0.000 2.072 723 E HA -0.134 4.206 4.350 -0.015 0.000 0.191 723 E C 2.031 178.459 176.600 -0.286 0.000 0.985 723 E CA 1.134 57.459 56.400 -0.126 0.000 0.801 723 E CB -0.510 29.141 29.700 -0.082 0.000 0.750 723 E HN 0.373 nan 8.360 nan 0.000 0.452 724 G N 1.445 109.945 108.800 -0.500 0.000 2.446 724 G HA2 -0.253 3.697 3.960 -0.015 0.000 0.217 724 G HA3 -0.253 3.697 3.960 -0.015 0.000 0.217 724 G C 1.596 176.093 174.900 -0.671 0.000 1.168 724 G CA 1.069 45.473 45.100 -1.160 0.000 0.771 724 G HN 0.270 nan 8.290 nan 0.000 0.551 725 I N -0.078 120.288 120.570 -0.341 0.000 2.226 725 I HA -0.173 3.988 4.170 -0.015 0.000 0.245 725 I C 2.851 178.944 176.117 -0.041 0.000 1.100 725 I CA 1.195 62.465 61.300 -0.051 0.000 1.374 725 I CB -0.210 37.819 38.000 0.049 0.000 1.057 725 I HN 0.127 nan 8.210 nan 0.000 0.413 726 Q N 0.918 120.667 119.800 -0.084 0.000 2.124 726 Q HA -0.164 4.167 4.340 -0.015 0.000 0.202 726 Q C 2.249 178.197 176.000 -0.087 0.000 0.977 726 Q CA 1.631 57.394 55.803 -0.066 0.000 0.850 726 Q CB -0.111 28.586 28.738 -0.069 0.000 0.901 726 Q HN 0.323 nan 8.270 nan 0.000 0.429 727 R N -1.118 119.275 120.500 -0.178 0.000 2.081 727 R HA -0.076 4.254 4.340 -0.015 0.000 0.235 727 R C 2.183 178.486 176.300 0.006 0.000 1.131 727 R CA 1.426 57.382 56.100 -0.240 0.000 0.960 727 R CB -0.392 29.460 30.300 -0.747 0.000 0.856 727 R HN 0.152 nan 8.270 nan 0.000 0.436 728 V N 1.584 121.595 119.914 0.161 0.000 2.407 728 V HA -0.229 3.882 4.120 -0.015 0.000 0.248 728 V C 2.250 178.422 176.094 0.131 0.000 1.055 728 V CA 1.617 64.082 62.300 0.275 0.000 1.049 728 V CB -0.370 31.625 31.823 0.287 0.000 0.662 728 V HN 0.290 nan 8.190 nan 0.000 0.455 729 L N 0.330 121.591 121.223 0.064 0.000 2.156 729 L HA -0.066 4.265 4.340 -0.015 0.000 0.208 729 L C 2.288 179.169 176.870 0.019 0.000 1.095 729 L CA 1.862 56.719 54.840 0.029 0.000 0.770 729 L CB -0.545 41.522 42.059 0.014 0.000 0.914 729 L HN 0.569 nan 8.230 nan 0.000 0.439 730 T N -4.765 109.797 114.554 0.013 0.000 3.085 730 T HA 0.248 4.589 4.350 -0.015 0.000 0.264 730 T C 0.371 175.081 174.700 0.017 0.000 1.019 730 T CA 0.148 62.250 62.100 0.004 0.000 0.910 730 T CB 0.167 69.025 68.868 -0.017 0.000 1.059 730 T HN 0.276 nan 8.240 nan 0.000 0.542 731 S N -0.291 115.439 115.700 0.051 0.000 2.636 731 S HA 0.459 4.920 4.470 -0.015 0.000 0.268 731 S C -1.867 172.835 174.600 0.170 0.000 1.159 731 S CA -0.886 57.364 58.200 0.084 0.000 0.815 731 S CB 1.107 64.339 63.200 0.054 0.000 1.130 731 S HN -0.023 nan 8.310 nan 0.000 0.471 732 D N 1.049 121.565 120.400 0.193 0.000 2.508 732 D HA 0.379 5.010 4.640 -0.015 0.000 0.224 732 D C -1.321 175.210 176.300 0.384 0.000 1.171 732 D CA 0.365 54.527 54.000 0.270 0.000 1.006 732 D CB -0.712 40.212 40.800 0.205 0.000 1.073 732 D HN 0.493 nan 8.370 nan 0.000 0.513 733 Y N 1.389 121.869 120.300 0.300 0.000 2.433 733 Y HA 0.540 5.081 4.550 -0.015 0.000 0.337 733 Y C -1.443 174.663 175.900 0.344 0.000 1.026 733 Y CA -1.058 57.196 58.100 0.257 0.000 1.037 733 Y CB 1.412 39.974 38.460 0.171 0.000 1.245 733 Y HN 0.236 nan 8.280 nan 0.000 0.443 734 A N 5.726 128.394 122.820 -0.253 0.000 2.317 734 A HA 0.660 4.971 4.320 -0.015 0.000 0.327 734 A C -2.058 175.350 177.584 -0.294 0.000 1.178 734 A CA -0.444 51.474 52.037 -0.199 0.000 0.817 734 A CB 0.434 19.155 19.000 -0.465 0.000 1.189 734 A HN 0.616 nan 8.150 nan 0.000 0.489 735 F N 3.891 123.749 119.950 -0.154 0.000 2.426 735 F HA 0.472 4.991 4.527 -0.014 0.000 0.348 735 F C -0.651 175.153 175.800 0.006 0.000 1.124 735 F CA -1.629 56.346 58.000 -0.041 0.000 1.008 735 F CB 1.216 40.342 39.000 0.210 0.000 1.139 735 F HN 0.328 nan 8.300 nan 0.000 0.452 736 L N 8.245 129.242 121.223 -0.377 0.000 2.315 736 L HA 0.359 4.690 4.340 -0.015 0.000 0.283 736 L C -0.089 176.400 176.870 -0.635 0.000 1.089 736 L CA 0.175 54.803 54.840 -0.354 0.000 0.833 736 L CB 0.004 41.955 42.059 -0.180 0.000 1.170 736 L HN 0.848 nan 8.230 nan 0.000 0.442 737 M N 1.523 120.873 119.600 -0.416 0.000 2.813 737 M HA 0.561 5.032 4.480 -0.015 0.000 0.270 737 M C -1.032 175.183 176.300 -0.141 0.000 1.267 737 M CA -0.963 54.126 55.300 -0.353 0.000 0.822 737 M CB 2.278 34.657 32.600 -0.368 0.000 1.671 737 M HN 0.205 nan 8.290 nan 0.000 0.468 738 E N 1.172 121.336 120.200 -0.060 0.000 2.313 738 E HA 0.224 4.565 4.350 -0.015 0.000 0.276 738 E C 0.630 177.256 176.600 0.044 0.000 1.031 738 E CA 0.068 56.450 56.400 -0.029 0.000 0.857 738 E CB 1.372 31.080 29.700 0.013 0.000 1.040 738 E HN 0.777 nan 8.360 nan 0.000 0.408 739 S N 1.703 117.398 115.700 -0.008 0.000 2.383 739 S HA -0.246 4.214 4.470 -0.015 0.000 0.229 739 S C 1.932 176.605 174.600 0.123 0.000 1.030 739 S CA 1.761 59.979 58.200 0.032 0.000 1.002 739 S CB -0.769 62.412 63.200 -0.032 0.000 0.829 739 S HN 0.705 nan 8.310 nan 0.000 0.467 740 T N 0.664 115.304 114.554 0.143 0.000 2.652 740 T HA -0.156 4.185 4.350 -0.015 0.000 0.267 740 T C 1.939 176.989 174.700 0.582 0.000 1.039 740 T CA 2.002 64.287 62.100 0.308 0.000 1.153 740 T CB -1.690 67.394 68.868 0.360 0.000 0.863 740 T HN 0.475 nan 8.240 nan 0.000 0.428 741 T N 2.097 116.956 114.554 0.509 0.000 2.867 741 T HA 0.140 4.481 4.350 -0.015 0.000 0.268 741 T C 1.980 176.914 174.700 0.390 0.000 1.057 741 T CA 0.968 63.350 62.100 0.471 0.000 1.136 741 T CB -0.474 68.644 68.868 0.416 0.000 0.874 741 T HN 0.375 nan 8.240 nan 0.000 0.466 742 I N 1.000 121.751 120.570 0.301 0.000 2.226 742 I HA -0.163 3.998 4.170 -0.015 0.000 0.245 742 I C 2.776 179.038 176.117 0.242 0.000 1.100 742 I CA 1.340 62.782 61.300 0.237 0.000 1.374 742 I CB -0.353 37.745 38.000 0.162 0.000 1.057 742 I HN 0.342 nan 8.210 nan 0.000 0.413 743 E N 1.027 121.408 120.200 0.302 0.000 2.085 743 E HA -0.289 4.052 4.350 -0.015 0.000 0.194 743 E C 2.214 179.031 176.600 0.362 0.000 0.994 743 E CA 1.480 58.072 56.400 0.319 0.000 0.801 743 E CB -0.152 29.763 29.700 0.358 0.000 0.743 743 E HN 0.400 nan 8.360 nan 0.000 0.453 744 F N 0.753 120.853 119.950 0.249 0.000 2.102 744 F HA -0.199 4.319 4.527 -0.015 0.000 0.298 744 F C 2.073 177.870 175.800 -0.006 0.000 1.105 744 F CA 1.354 59.314 58.000 -0.066 0.000 1.239 744 F CB -0.435 38.300 39.000 -0.441 0.000 0.991 744 F HN -0.113 nan 8.300 nan 0.000 0.474 745 V N 0.353 120.312 119.914 0.077 0.000 2.343 745 V HA -0.310 3.801 4.120 -0.015 0.000 0.247 745 V C 2.551 178.611 176.094 -0.057 0.000 1.051 745 V CA 2.403 64.698 62.300 -0.009 0.000 1.036 745 V CB -1.258 30.659 31.823 0.157 0.000 0.654 745 V HN 0.639 nan 8.190 nan 0.000 0.451 746 T N -2.569 111.994 114.554 0.015 0.000 3.035 746 T HA -0.179 4.161 4.350 -0.015 0.000 0.268 746 T C 1.646 176.328 174.700 -0.031 0.000 1.109 746 T CA 1.061 63.167 62.100 0.011 0.000 1.119 746 T CB -0.241 68.659 68.868 0.053 0.000 0.900 746 T HN 0.519 nan 8.240 nan 0.000 0.503 747 Q N 0.335 120.090 119.800 -0.074 0.000 2.369 747 Q HA 0.155 4.486 4.340 -0.015 0.000 0.206 747 Q C 2.018 177.925 176.000 -0.156 0.000 0.963 747 Q CA 0.740 56.487 55.803 -0.093 0.000 0.894 747 Q CB 0.089 28.780 28.738 -0.079 0.000 0.965 747 Q HN 0.478 nan 8.270 nan 0.000 0.475 748 R N -0.512 119.852 120.500 -0.228 0.000 2.437 748 R HA 0.176 4.507 4.340 -0.015 0.000 0.257 748 R C -0.305 175.925 176.300 -0.117 0.000 0.927 748 R CA 0.025 56.002 56.100 -0.206 0.000 1.078 748 R CB 0.860 30.958 30.300 -0.337 0.000 1.161 748 R HN 0.000 nan 8.270 nan 0.000 0.529 749 N N 0.064 118.713 118.700 -0.085 0.000 2.716 749 N HA 0.091 4.822 4.740 -0.015 0.000 0.253 749 N C -0.452 175.042 175.510 -0.026 0.000 1.170 749 N CA -0.193 52.832 53.050 -0.042 0.000 0.807 749 N CB 1.528 40.002 38.487 -0.021 0.000 1.183 749 N HN 0.067 nan 8.380 nan 0.000 0.524 750 C N 0.614 119.899 119.300 -0.026 0.000 2.485 750 C HA -0.039 4.412 4.460 -0.015 0.000 0.283 750 C C 1.992 176.974 174.990 -0.013 0.000 1.478 750 C CA 0.223 59.230 59.018 -0.017 0.000 1.741 750 C CB -1.364 26.366 27.740 -0.017 0.000 1.675 750 C HN 0.665 nan 8.230 nan 0.000 0.573 751 N N 0.120 118.812 118.700 -0.015 0.000 2.236 751 N HA 0.097 4.828 4.740 -0.015 0.000 0.196 751 N C 0.069 175.567 175.510 -0.021 0.000 1.114 751 N CA 0.243 53.281 53.050 -0.020 0.000 0.859 751 N CB 0.051 38.523 38.487 -0.025 0.000 0.982 751 N HN 0.407 nan 8.380 nan 0.000 0.493 752 L N -0.307 120.914 121.223 -0.003 0.000 2.334 752 L HA 0.571 4.901 4.340 -0.015 0.000 0.270 752 L C 0.072 176.961 176.870 0.032 0.000 1.018 752 L CA -0.601 54.249 54.840 0.016 0.000 0.811 752 L CB 1.976 44.062 42.059 0.045 0.000 1.271 752 L HN -0.033 nan 8.230 nan 0.000 0.443 753 T N -0.189 114.399 114.554 0.056 0.000 2.792 753 T HA 0.196 4.536 4.350 -0.015 0.000 0.303 753 T C -1.340 173.416 174.700 0.094 0.000 1.310 753 T CA -0.520 61.619 62.100 0.065 0.000 1.007 753 T CB 1.989 70.887 68.868 0.049 0.000 1.335 753 T HN 0.632 nan 8.240 nan 0.000 0.504 754 Q N 2.239 122.088 119.800 0.081 0.000 2.288 754 Q HA 0.448 4.779 4.340 -0.015 0.000 0.254 754 Q C -0.723 175.319 176.000 0.071 0.000 0.932 754 Q CA -0.561 55.289 55.803 0.078 0.000 0.902 754 Q CB 0.487 29.261 28.738 0.060 0.000 1.203 754 Q HN 0.514 nan 8.270 nan 0.000 0.415 755 I N 4.017 124.628 120.570 0.069 0.000 2.336 755 I HA 0.384 4.545 4.170 -0.015 0.000 0.292 755 I C 0.933 177.062 176.117 0.021 0.000 0.991 755 I CA 0.587 61.921 61.300 0.056 0.000 1.227 755 I CB 0.142 38.179 38.000 0.062 0.000 1.366 755 I HN 0.988 nan 8.210 nan 0.000 0.466 756 G N 4.994 113.805 108.800 0.019 0.000 2.749 756 G HA2 -0.109 3.842 3.960 -0.015 0.000 0.242 756 G HA3 -0.109 3.842 3.960 -0.015 0.000 0.242 756 G C 0.231 175.131 174.900 0.000 0.000 1.364 756 G CA -0.244 44.860 45.100 0.007 0.000 0.888 756 G HN 0.975 nan 8.290 nan 0.000 0.566 757 G N -1.627 107.170 108.800 -0.006 0.000 2.630 757 G HA2 0.627 4.578 3.960 -0.015 0.000 0.223 757 G HA3 0.627 4.578 3.960 -0.015 0.000 0.223 757 G C -0.338 174.539 174.900 -0.038 0.000 1.434 757 G CA -0.462 44.627 45.100 -0.018 0.000 1.057 757 G HN 0.873 nan 8.290 nan 0.000 0.570 758 L N 0.146 121.336 121.223 -0.056 0.000 2.326 758 L HA 0.368 4.698 4.340 -0.015 0.000 0.278 758 L C 1.501 178.305 176.870 -0.109 0.000 1.092 758 L CA 0.037 54.819 54.840 -0.097 0.000 0.810 758 L CB 1.428 43.422 42.059 -0.109 0.000 1.153 758 L HN 0.415 nan 8.230 nan 0.000 0.439 759 I N 1.193 121.652 120.570 -0.185 0.000 2.716 759 I HA -0.042 4.119 4.170 -0.015 0.000 0.259 759 I C 0.247 176.197 176.117 -0.277 0.000 1.172 759 I CA 0.529 61.695 61.300 -0.224 0.000 1.478 759 I CB 0.050 37.804 38.000 -0.410 0.000 1.104 759 I HN 0.764 nan 8.210 nan 0.000 0.439 760 D N -1.311 118.887 120.400 -0.337 0.000 2.921 760 D HA 0.256 4.887 4.640 -0.015 0.000 0.329 760 D C -0.779 175.390 176.300 -0.220 0.000 1.293 760 D CA -0.536 53.301 54.000 -0.271 0.000 0.964 760 D CB 1.460 42.010 40.800 -0.416 0.000 1.435 760 D HN -0.208 nan 8.370 nan 0.000 0.548 761 S N -1.206 114.384 115.700 -0.184 0.000 2.575 761 S HA 0.670 5.131 4.470 -0.015 0.000 0.278 761 S C -1.369 173.123 174.600 -0.180 0.000 1.139 761 S CA -0.677 57.420 58.200 -0.171 0.000 0.954 761 S CB 0.440 63.566 63.200 -0.123 0.000 1.054 761 S HN 0.737 nan 8.310 nan 0.000 0.483 762 K N 1.942 122.207 120.400 -0.225 0.000 2.571 762 K HA 0.775 5.086 4.320 -0.015 0.000 0.289 762 K C -0.420 175.990 176.600 -0.315 0.000 1.028 762 K CA -1.237 54.903 56.287 -0.244 0.000 0.895 762 K CB 0.810 33.161 32.500 -0.250 0.000 1.534 762 K HN 0.642 nan 8.250 nan 0.000 0.421 763 G N -0.022 108.579 108.800 -0.331 0.000 2.569 763 G HA2 0.572 4.523 3.960 -0.015 0.000 0.300 763 G HA3 0.572 4.523 3.960 -0.015 0.000 0.300 763 G C -1.753 172.898 174.900 -0.415 0.000 1.269 763 G CA -0.613 44.252 45.100 -0.392 0.000 0.959 763 G HN 0.313 nan 8.290 nan 0.000 0.478 764 Y N -0.242 119.756 120.300 -0.504 0.000 2.323 764 Y HA 0.647 5.188 4.550 -0.015 0.000 0.331 764 Y C 0.884 176.338 175.900 -0.742 0.000 1.092 764 Y CA -0.951 56.758 58.100 -0.652 0.000 1.150 764 Y CB 1.906 39.803 38.460 -0.938 0.000 1.200 764 Y HN 0.684 nan 8.280 nan 0.000 0.472 765 G N 1.082 109.841 108.800 -0.067 0.000 2.605 765 G HA2 0.533 4.483 3.960 -0.015 0.000 0.296 765 G HA3 0.533 4.483 3.960 -0.015 0.000 0.296 765 G C -1.636 173.580 174.900 0.527 0.000 1.304 765 G CA -0.866 44.374 45.100 0.233 0.000 0.941 765 G HN 0.406 nan 8.290 nan 0.000 0.475 766 V N 0.646 120.851 119.914 0.485 0.000 2.508 766 V HA 0.490 4.601 4.120 -0.015 0.000 0.281 766 V C 1.229 177.387 176.094 0.106 0.000 1.041 766 V CA 0.282 62.744 62.300 0.271 0.000 1.016 766 V CB 0.965 32.878 31.823 0.151 0.000 0.984 766 V HN 0.898 nan 8.190 nan 0.000 0.478 767 G N 3.440 112.202 108.800 -0.064 0.000 2.377 767 G HA2 0.638 4.589 3.960 -0.015 0.000 0.299 767 G HA3 0.638 4.589 3.960 -0.015 0.000 0.299 767 G C -0.112 174.614 174.900 -0.290 0.000 1.150 767 G CA 0.068 44.944 45.100 -0.373 0.000 0.847 767 G HN 0.879 nan 8.290 nan 0.000 0.501 768 T N -0.353 114.003 114.554 -0.331 0.000 2.883 768 T HA 0.706 5.047 4.350 -0.015 0.000 0.296 768 T C -3.149 171.378 174.700 -0.289 0.000 1.117 768 T CA -1.894 60.051 62.100 -0.259 0.000 1.006 768 T CB 2.366 71.138 68.868 -0.160 0.000 1.191 768 T HN 0.240 nan 8.240 nan 0.000 0.508 769 P HA 0.159 nan 4.420 nan 0.000 0.267 769 P C -0.092 177.094 177.300 -0.189 0.000 1.200 769 P CA -0.372 62.539 63.100 -0.315 0.000 0.772 769 P CB 0.229 31.557 31.700 -0.619 0.000 0.855 770 M N 2.445 121.969 119.600 -0.126 0.000 2.260 770 M HA 0.186 4.656 4.480 -0.015 0.000 0.348 770 M C 1.218 177.504 176.300 -0.024 0.000 1.342 770 M CA 1.763 57.022 55.300 -0.070 0.000 1.040 770 M CB -0.842 31.730 32.600 -0.047 0.000 1.810 770 M HN 0.759 nan 8.290 nan 0.000 0.453 771 G N 2.483 111.269 108.800 -0.022 0.000 2.157 771 G HA2 -0.238 3.713 3.960 -0.015 0.000 0.248 771 G HA3 -0.238 3.713 3.960 -0.015 0.000 0.248 771 G C 0.177 175.073 174.900 -0.007 0.000 0.979 771 G CA 0.362 45.459 45.100 -0.004 0.000 0.650 771 G HN 0.850 nan 8.290 nan 0.000 0.529 772 S N 0.599 116.285 115.700 -0.024 0.000 2.549 772 S HA 0.449 4.909 4.470 -0.015 0.000 0.286 772 S C -0.195 174.398 174.600 -0.011 0.000 1.314 772 S CA -0.127 58.069 58.200 -0.006 0.000 1.062 772 S CB 1.018 64.213 63.200 -0.008 0.000 0.865 772 S HN 0.114 nan 8.310 nan 0.000 0.498 773 P HA 0.077 nan 4.420 nan 0.000 0.237 773 P C 0.020 177.192 177.300 -0.212 0.000 1.178 773 P CA 0.695 63.704 63.100 -0.151 0.000 0.766 773 P CB -0.000 31.555 31.700 -0.240 0.000 0.876 774 Y N -0.862 119.400 120.300 -0.064 0.000 2.490 774 Y HA 0.107 4.648 4.550 -0.017 0.000 0.285 774 Y C 2.609 178.481 175.900 -0.047 0.000 1.117 774 Y CA 0.406 58.464 58.100 -0.070 0.000 1.262 774 Y CB -0.283 38.095 38.460 -0.136 0.000 1.043 774 Y HN -0.179 nan 8.280 nan 0.000 0.553 775 R N 0.988 121.539 120.500 0.085 0.000 2.094 775 R HA -0.268 4.063 4.340 -0.015 0.000 0.239 775 R C 2.180 178.515 176.300 0.059 0.000 1.137 775 R CA 2.174 58.307 56.100 0.056 0.000 0.943 775 R CB -0.118 30.198 30.300 0.027 0.000 0.850 775 R HN 0.157 nan 8.270 nan 0.000 0.433 776 K N 0.971 121.392 120.400 0.035 0.000 2.057 776 K HA -0.126 4.185 4.320 -0.015 0.000 0.207 776 K C 1.856 178.482 176.600 0.043 0.000 1.049 776 K CA 1.853 58.158 56.287 0.031 0.000 0.931 776 K CB -0.030 32.475 32.500 0.008 0.000 0.714 776 K HN 0.167 nan 8.250 nan 0.000 0.440 777 K N 0.115 120.541 120.400 0.043 0.000 2.026 777 K HA -0.071 4.240 4.320 -0.015 0.000 0.208 777 K C 2.172 178.832 176.600 0.100 0.000 1.048 777 K CA 1.807 58.134 56.287 0.067 0.000 0.929 777 K CB -0.262 32.283 32.500 0.076 0.000 0.713 777 K HN 0.165 nan 8.250 nan 0.000 0.439 778 I N 0.861 121.503 120.570 0.119 0.000 2.315 778 I HA -0.248 3.913 4.170 -0.015 0.000 0.248 778 I C 2.243 178.423 176.117 0.105 0.000 1.117 778 I CA 1.144 62.514 61.300 0.118 0.000 1.404 778 I CB -0.451 37.613 38.000 0.107 0.000 1.071 778 I HN 0.195 nan 8.210 nan 0.000 0.419 779 T N 1.261 115.873 114.554 0.096 0.000 2.684 779 T HA -0.160 4.181 4.350 -0.015 0.000 0.267 779 T C 1.904 176.652 174.700 0.079 0.000 1.036 779 T CA 1.506 63.661 62.100 0.092 0.000 1.148 779 T CB -0.237 68.677 68.868 0.077 0.000 0.863 779 T HN 0.235 nan 8.240 nan 0.000 0.436 780 I N 0.987 121.598 120.570 0.067 0.000 2.286 780 I HA -0.169 3.991 4.170 -0.015 0.000 0.248 780 I C 2.801 178.954 176.117 0.060 0.000 1.115 780 I CA 1.052 62.386 61.300 0.056 0.000 1.392 780 I CB -0.385 37.643 38.000 0.046 0.000 1.065 780 I HN 0.193 nan 8.210 nan 0.000 0.418 781 A N 0.902 123.764 122.820 0.070 0.000 1.898 781 A HA -0.144 4.167 4.320 -0.015 0.000 0.216 781 A C 2.298 179.921 177.584 0.065 0.000 1.181 781 A CA 1.325 53.400 52.037 0.064 0.000 0.620 781 A CB -0.732 18.312 19.000 0.073 0.000 0.819 781 A HN 0.354 nan 8.150 nan 0.000 0.442 782 I N -0.367 120.255 120.570 0.086 0.000 2.226 782 I HA -0.269 3.892 4.170 -0.015 0.000 0.245 782 I C 2.361 178.538 176.117 0.100 0.000 1.100 782 I CA 1.188 62.553 61.300 0.110 0.000 1.374 782 I CB -0.301 37.800 38.000 0.168 0.000 1.057 782 I HN 0.296 nan 8.210 nan 0.000 0.413 783 L N -0.096 121.177 121.223 0.084 0.000 2.083 783 L HA -0.241 4.090 4.340 -0.015 0.000 0.209 783 L C 2.624 179.528 176.870 0.056 0.000 1.083 783 L CA 1.361 56.242 54.840 0.068 0.000 0.752 783 L CB -0.511 41.581 42.059 0.054 0.000 0.899 783 L HN 0.309 nan 8.230 nan 0.000 0.433 784 Q N -0.152 119.679 119.800 0.052 0.000 2.020 784 Q HA -0.197 4.133 4.340 -0.015 0.000 0.202 784 Q C 2.381 178.408 176.000 0.045 0.000 0.982 784 Q CA 1.411 57.239 55.803 0.042 0.000 0.838 784 Q CB -0.191 28.569 28.738 0.037 0.000 0.899 784 Q HN 0.471 nan 8.270 nan 0.000 0.423 785 L N 0.392 121.645 121.223 0.050 0.000 2.043 785 L HA -0.288 4.043 4.340 -0.015 0.000 0.212 785 L C 2.624 179.536 176.870 0.069 0.000 1.075 785 L CA 1.423 56.293 54.840 0.050 0.000 0.752 785 L CB -0.433 41.651 42.059 0.042 0.000 0.891 785 L HN 0.339 nan 8.230 nan 0.000 0.432 786 Q N -0.007 119.842 119.800 0.083 0.000 2.020 786 Q HA -0.281 4.050 4.340 -0.015 0.000 0.202 786 Q C 2.202 178.239 176.000 0.063 0.000 0.982 786 Q CA 2.001 57.858 55.803 0.089 0.000 0.838 786 Q CB -0.010 28.781 28.738 0.089 0.000 0.899 786 Q HN 0.421 nan 8.270 nan 0.000 0.423 787 E N -0.007 120.222 120.200 0.048 0.000 2.150 787 E HA -0.189 4.152 4.350 -0.015 0.000 0.193 787 E C 1.137 177.756 176.600 0.031 0.000 0.985 787 E CA 1.213 57.633 56.400 0.033 0.000 0.814 787 E CB 0.120 29.837 29.700 0.027 0.000 0.752 787 E HN 0.483 nan 8.360 nan 0.000 0.466 788 E N -1.027 119.196 120.200 0.038 0.000 2.476 788 E HA 0.062 4.403 4.350 -0.015 0.000 0.191 788 E C 1.073 177.701 176.600 0.046 0.000 1.064 788 E CA 0.502 56.923 56.400 0.035 0.000 0.866 788 E CB 0.537 30.256 29.700 0.031 0.000 0.952 788 E HN 0.310 nan 8.360 nan 0.000 0.492 789 G N 2.037 110.873 108.800 0.060 0.000 2.176 789 G HA2 -0.345 3.606 3.960 -0.015 0.000 0.253 789 G HA3 -0.345 3.606 3.960 -0.015 0.000 0.253 789 G C 0.948 175.921 174.900 0.121 0.000 0.979 789 G CA 0.514 45.668 45.100 0.090 0.000 0.641 789 G HN 0.314 nan 8.290 nan 0.000 0.530 790 K N -0.173 120.281 120.400 0.090 0.000 2.097 790 K HA 0.187 4.497 4.320 -0.015 0.000 0.205 790 K C 2.500 179.159 176.600 0.099 0.000 1.050 790 K CA 1.232 57.566 56.287 0.077 0.000 0.938 790 K CB -0.158 32.368 32.500 0.043 0.000 0.718 790 K HN 0.464 nan 8.250 nan 0.000 0.442 791 L N -0.016 121.286 121.223 0.133 0.000 2.056 791 L HA -0.182 4.149 4.340 -0.015 0.000 0.207 791 L C 2.605 179.630 176.870 0.258 0.000 1.078 791 L CA 1.329 56.289 54.840 0.199 0.000 0.749 791 L CB -0.588 41.615 42.059 0.241 0.000 0.901 791 L HN 0.270 nan 8.230 nan 0.000 0.433 792 H N -0.038 119.104 119.070 0.121 0.000 2.389 792 H HA -0.193 4.354 4.556 -0.016 0.000 0.299 792 H C 2.297 177.689 175.328 0.108 0.000 1.081 792 H CA 1.735 57.839 56.048 0.093 0.000 1.345 792 H CB 0.057 29.851 29.762 0.052 0.000 1.393 792 H HN 0.111 nan 8.280 nan 0.000 0.520 793 M N -0.590 119.065 119.600 0.090 0.000 2.117 793 M HA -0.187 4.284 4.480 -0.015 0.000 0.262 793 M C 1.934 178.270 176.300 0.061 0.000 1.065 793 M CA 1.840 57.159 55.300 0.031 0.000 1.114 793 M CB -0.007 32.634 32.600 0.068 0.000 1.361 793 M HN 0.419 nan 8.290 nan 0.000 0.408 794 M N -0.511 119.176 119.600 0.144 0.000 2.159 794 M HA -0.229 4.241 4.480 -0.015 0.000 0.263 794 M C 2.123 178.746 176.300 0.538 0.000 1.063 794 M CA 1.652 57.118 55.300 0.276 0.000 1.110 794 M CB -0.383 32.270 32.600 0.089 0.000 1.374 794 M HN 0.182 nan 8.290 nan 0.000 0.411 795 K N 0.350 120.995 120.400 0.408 0.000 2.057 795 K HA -0.140 4.170 4.320 -0.015 0.000 0.206 795 K C 1.839 178.569 176.600 0.217 0.000 1.050 795 K CA 1.137 57.565 56.287 0.234 0.000 0.935 795 K CB 0.134 32.525 32.500 -0.182 0.000 0.715 795 K HN 0.147 nan 8.250 nan 0.000 0.439 796 E N 0.959 121.164 120.200 0.008 0.000 2.110 796 E HA -0.209 4.131 4.350 -0.015 0.000 0.193 796 E C 1.823 178.479 176.600 0.093 0.000 0.988 796 E CA 1.005 57.407 56.400 0.002 0.000 0.804 796 E CB -0.031 29.587 29.700 -0.136 0.000 0.745 796 E HN 0.371 nan 8.360 nan 0.000 0.458 797 K N -0.251 120.189 120.400 0.066 0.000 2.026 797 K HA -0.162 4.149 4.320 -0.015 0.000 0.208 797 K C 1.651 178.172 176.600 -0.131 0.000 1.048 797 K CA 1.423 57.640 56.287 -0.116 0.000 0.929 797 K CB -0.126 32.213 32.500 -0.268 0.000 0.713 797 K HN 0.104 nan 8.250 nan 0.000 0.439 798 W N -0.404 121.081 121.300 0.308 0.000 3.077 798 W HA 0.167 4.818 4.660 -0.015 0.000 0.266 798 W C 0.792 177.434 176.519 0.205 0.000 1.300 798 W CA -0.862 56.623 57.345 0.234 0.000 1.586 798 W CB 0.297 29.888 29.460 0.218 0.000 1.103 798 W HN 0.061 nan 8.180 nan 0.000 0.652 799 W N 0.000 121.456 121.300 0.260 0.000 2.388 799 W HA 0.000 4.651 4.660 -0.014 0.000 0.303 799 W CA 0.000 57.507 57.345 0.269 0.000 1.226 799 W CB 0.000 29.565 29.460 0.176 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535